Showing NP-Card for bis(2-butoxyethyl)phthalate (NP0002883)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-11-23 19:42:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-08-19 23:59:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0002883 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | bis(2-butoxyethyl)phthalate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | BMRB | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Bis(2-butoxyethyl)phthalate is also known as b-butoxyethyl phthalic acid. Based on a literature review very few articles have been published on bis(2-butoxyethyl)phthalate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0002883 (bis(2-butoxyethyl)phthalate)RDKit 2D 56 56 0 0 0 0 0 0 0 0999 V2000 -10.3308 -2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8336 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -1.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 2.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 1.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 2.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -2.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4635 -2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9607 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2393 -3.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4223 -0.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8280 -2.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7421 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9251 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 -0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2449 -3.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 -3.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 -0.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 0.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 0.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 4.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 7.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 5.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 0.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -2.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -0.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -4.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 -1.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 -3.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8748 -0.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 -3.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0522 -3.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8693 -0.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4579 -2.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 16 11 1 0 1 27 1 6 1 28 1 0 1 29 1 0 2 30 1 1 2 31 1 0 3 32 1 6 3 33 1 0 4 34 1 1 4 35 1 0 6 36 1 1 6 37 1 0 7 38 1 6 7 39 1 0 12 40 1 0 13 41 1 0 14 42 1 0 15 43 1 0 20 44 1 1 20 45 1 0 21 46 1 6 21 47 1 0 23 48 1 1 23 49 1 0 24 50 1 1 24 51 1 0 25 52 1 6 25 53 1 0 26 54 1 6 26 55 1 0 26 56 1 0 M END 3D MOL for NP0002883 (bis(2-butoxyethyl)phthalate)NP0002883 RDKit 3D 56 56 0 0 0 0 0 0 0 0999 V2000 -4.7333 -3.2214 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 -2.8012 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -1.4165 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -0.2731 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 0.0044 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -0.7507 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -0.8563 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 0.3784 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.1579 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 0.6859 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 2.4093 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 2.7546 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 3.9332 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 4.7732 3.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 4.4312 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 3.2267 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.9831 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 3.9129 0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 1.9189 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 1.9099 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 0.6492 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.4891 -0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -1.6217 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -2.8409 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -2.6635 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -2.5843 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3300 -4.1377 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 -3.4881 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -2.4361 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -3.4593 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 -3.0864 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -1.2750 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 -1.3568 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 0.6602 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -0.3480 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -1.7659 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.2545 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -1.3113 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -1.5090 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 2.1127 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 4.2029 3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 5.6975 3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 5.1235 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 2.7492 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 2.0879 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 0.5833 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 0.7222 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -1.7147 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -1.5731 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -3.7780 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -2.8440 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -1.7751 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -3.5465 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -2.8870 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -3.2630 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 -1.5289 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 16 11 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 12 40 1 0 13 41 1 0 14 42 1 0 15 43 1 0 20 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 23 48 1 0 23 49 1 0 24 50 1 0 24 51 1 0 25 52 1 0 25 53 1 0 26 54 1 0 26 55 1 0 26 56 1 0 M END 3D SDF for NP0002883 (bis(2-butoxyethyl)phthalate)RDKit 2D 56 56 0 0 0 0 0 0 0 0999 V2000 -10.3308 -2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8336 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -1.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 2.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 1.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 5.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 2.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -2.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4635 -2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9607 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2393 -3.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4223 -0.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8280 -2.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7421 -3.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9251 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 -0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2449 -3.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 -3.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 -0.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 0.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 1.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 0.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 4.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 7.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 7.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 5.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 0.6904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -2.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -0.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -4.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 -1.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0578 -3.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8748 -0.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 -3.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 -0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0522 -3.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8693 -0.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4579 -2.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 16 11 1 0 1 27 1 6 1 28 1 0 1 29 1 0 2 30 1 1 2 31 1 0 3 32 1 6 3 33 1 0 4 34 1 1 4 35 1 0 6 36 1 1 6 37 1 0 7 38 1 6 7 39 1 0 12 40 1 0 13 41 1 0 14 42 1 0 15 43 1 0 20 44 1 1 20 45 1 0 21 46 1 6 21 47 1 0 23 48 1 1 23 49 1 0 24 50 1 1 24 51 1 0 25 52 1 6 25 53 1 0 26 54 1 6 26 55 1 0 26 56 1 0 M END > <DATABASE_ID> NP0002883 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC > <INCHI_IDENTIFIER> InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 > <INCHI_KEY> CMCJNODIWQEOAI-UHFFFAOYSA-N > <FORMULA> C20H30O6 > <MOLECULAR_WEIGHT> 366.454 > <EXACT_MASS> 366.204238686 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 42.97090293612773 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate > <ALOGPS_LOGP> 4.19 > <JCHEM_LOGP> 4.534046756666667 > <ALOGPS_LOGS> -4.97 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.8371853281428216 > <JCHEM_POLAR_SURFACE_AREA> 71.06000000000002 > <JCHEM_REFRACTIVITY> 99.94279999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.94e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> palatinol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0002883 (bis(2-butoxyethyl)phthalate)NP0002883 RDKit 3D 56 56 0 0 0 0 0 0 0 0999 V2000 -4.7333 -3.2214 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 -2.8012 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -1.4165 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -0.2731 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 0.0044 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -0.7507 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -0.8563 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 0.3784 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.1579 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 0.6859 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 2.4093 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 2.7546 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 3.9332 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 4.7732 3.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 4.4312 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 3.2267 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.9831 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 3.9129 0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 1.9189 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 1.9099 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 0.6492 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.4891 -0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -1.6217 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -2.8409 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -2.6635 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -2.5843 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3300 -4.1377 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 -3.4881 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -2.4361 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -3.4593 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 -3.0864 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -1.2750 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 -1.3568 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 0.6602 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -0.3480 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -1.7659 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.2545 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -1.3113 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -1.5090 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 2.1127 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 4.2029 3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 5.6975 3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 5.1235 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 2.7492 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 2.0879 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 0.5833 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 0.7222 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -1.7147 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -1.5731 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -3.7780 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -2.8440 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -1.7751 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -3.5465 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -2.8870 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -3.2630 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 -1.5289 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 16 11 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 12 40 1 0 13 41 1 0 14 42 1 0 15 43 1 0 20 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 23 48 1 0 23 49 1 0 24 50 1 0 24 51 1 0 25 52 1 0 25 53 1 0 26 54 1 0 26 55 1 0 26 56 1 0 M END PDB for NP0002883 (bis(2-butoxyethyl)phthalate)HEADER PROTEIN 19-APR-16 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-APR-16 0 HETATM 1 C UNK 0 28.007 -8.470 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.007 -6.930 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.669 3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 26.674 -6.160 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 24.006 4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 22.673 5.390 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.006 3.080 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.339 4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.337 3.080 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 25.340 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.004 3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.006 -1.540 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.338 2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 22.673 2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 21.339 3.080 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.673 0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 20.005 2.310 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 21.339 0.000 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 20.005 0.770 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 25.340 -3.850 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 24.006 0.000 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 18.672 3.080 0.000 0.00 0.00 O+0 CONECT 1 3 CONECT 2 4 CONECT 3 1 5 CONECT 4 2 6 CONECT 5 3 11 CONECT 6 4 12 CONECT 7 8 9 CONECT 8 7 10 CONECT 9 7 17 CONECT 10 8 18 CONECT 11 5 23 CONECT 12 6 24 CONECT 13 15 23 CONECT 14 16 24 CONECT 15 13 25 CONECT 16 14 26 CONECT 17 9 18 19 CONECT 18 10 17 20 CONECT 19 17 21 25 CONECT 20 18 22 26 CONECT 21 19 CONECT 22 20 CONECT 23 11 13 CONECT 24 12 14 CONECT 25 15 19 CONECT 26 16 20 MASTER 0 0 0 0 0 0 0 0 26 0 52 0 END 3D PDB for NP0002883 (bis(2-butoxyethyl)phthalate)COMPND NP0002883 HETATM 1 C1 UNL 1 -4.733 -3.221 0.066 1.00 0.00 C HETATM 2 C2 UNL 1 -4.718 -2.801 -1.388 1.00 0.00 C HETATM 3 C3 UNL 1 -5.149 -1.416 -1.647 1.00 0.00 C HETATM 4 C4 UNL 1 -4.444 -0.273 -1.050 1.00 0.00 C HETATM 5 O1 UNL 1 -3.171 0.004 -1.284 1.00 0.00 O HETATM 6 C5 UNL 1 -2.148 -0.751 -0.870 1.00 0.00 C HETATM 7 C6 UNL 1 -2.022 -0.856 0.639 1.00 0.00 C HETATM 8 O2 UNL 1 -1.829 0.378 1.276 1.00 0.00 O HETATM 9 C7 UNL 1 -0.686 1.158 1.047 1.00 0.00 C HETATM 10 O3 UNL 1 0.150 0.686 0.251 1.00 0.00 O HETATM 11 C8 UNL 1 -0.595 2.409 1.745 1.00 0.00 C HETATM 12 C9 UNL 1 -1.664 2.755 2.589 1.00 0.00 C HETATM 13 C10 UNL 1 -1.664 3.933 3.289 1.00 0.00 C HETATM 14 C11 UNL 1 -0.581 4.773 3.140 1.00 0.00 C HETATM 15 C12 UNL 1 0.465 4.431 2.312 1.00 0.00 C HETATM 16 C13 UNL 1 0.491 3.227 1.582 1.00 0.00 C HETATM 17 C14 UNL 1 1.646 2.983 0.756 1.00 0.00 C HETATM 18 O4 UNL 1 2.543 3.913 0.760 1.00 0.00 O HETATM 19 O5 UNL 1 1.954 1.919 -0.039 1.00 0.00 O HETATM 20 C15 UNL 1 3.160 1.910 -0.759 1.00 0.00 C HETATM 21 C16 UNL 1 3.322 0.649 -1.577 1.00 0.00 C HETATM 22 O6 UNL 1 3.318 -0.489 -0.762 1.00 0.00 O HETATM 23 C17 UNL 1 3.468 -1.622 -1.532 1.00 0.00 C HETATM 24 C18 UNL 1 3.462 -2.841 -0.627 1.00 0.00 C HETATM 25 C19 UNL 1 4.641 -2.664 0.338 1.00 0.00 C HETATM 26 C20 UNL 1 5.885 -2.584 -0.486 1.00 0.00 C HETATM 27 H1 UNL 1 -5.330 -4.138 0.240 1.00 0.00 H HETATM 28 H2 UNL 1 -3.693 -3.488 0.412 1.00 0.00 H HETATM 29 H3 UNL 1 -5.109 -2.436 0.736 1.00 0.00 H HETATM 30 H4 UNL 1 -5.493 -3.459 -1.946 1.00 0.00 H HETATM 31 H5 UNL 1 -3.784 -3.086 -1.867 1.00 0.00 H HETATM 32 H6 UNL 1 -5.079 -1.275 -2.780 1.00 0.00 H HETATM 33 H7 UNL 1 -6.264 -1.357 -1.461 1.00 0.00 H HETATM 34 H8 UNL 1 -5.055 0.660 -1.323 1.00 0.00 H HETATM 35 H9 UNL 1 -4.671 -0.348 0.087 1.00 0.00 H HETATM 36 H10 UNL 1 -2.078 -1.766 -1.282 1.00 0.00 H HETATM 37 H11 UNL 1 -1.197 -0.254 -1.265 1.00 0.00 H HETATM 38 H12 UNL 1 -2.918 -1.311 1.052 1.00 0.00 H HETATM 39 H13 UNL 1 -1.125 -1.509 0.842 1.00 0.00 H HETATM 40 H14 UNL 1 -2.526 2.113 2.723 1.00 0.00 H HETATM 41 H15 UNL 1 -2.492 4.203 3.944 1.00 0.00 H HETATM 42 H16 UNL 1 -0.600 5.697 3.700 1.00 0.00 H HETATM 43 H17 UNL 1 1.300 5.124 2.224 1.00 0.00 H HETATM 44 H18 UNL 1 3.085 2.749 -1.507 1.00 0.00 H HETATM 45 H19 UNL 1 4.051 2.088 -0.147 1.00 0.00 H HETATM 46 H20 UNL 1 2.561 0.583 -2.380 1.00 0.00 H HETATM 47 H21 UNL 1 4.309 0.722 -2.084 1.00 0.00 H HETATM 48 H22 UNL 1 2.715 -1.715 -2.344 1.00 0.00 H HETATM 49 H23 UNL 1 4.453 -1.573 -2.039 1.00 0.00 H HETATM 50 H24 UNL 1 3.556 -3.778 -1.182 1.00 0.00 H HETATM 51 H25 UNL 1 2.501 -2.844 -0.086 1.00 0.00 H HETATM 52 H26 UNL 1 4.513 -1.775 0.956 1.00 0.00 H HETATM 53 H27 UNL 1 4.629 -3.546 1.008 1.00 0.00 H HETATM 54 H28 UNL 1 6.764 -2.887 0.139 1.00 0.00 H HETATM 55 H29 UNL 1 5.822 -3.263 -1.363 1.00 0.00 H HETATM 56 H30 UNL 1 6.053 -1.529 -0.779 1.00 0.00 H CONECT 1 2 27 28 29 CONECT 2 3 30 31 CONECT 3 4 32 33 CONECT 4 5 34 35 CONECT 5 6 CONECT 6 7 36 37 CONECT 7 8 38 39 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 16 CONECT 12 13 40 CONECT 13 14 14 41 CONECT 14 15 42 CONECT 15 16 16 43 CONECT 16 17 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 44 45 CONECT 21 22 46 47 CONECT 22 23 CONECT 23 24 48 49 CONECT 24 25 50 51 CONECT 25 26 52 53 CONECT 26 54 55 56 END INCHI for NP0002883 (bis(2-butoxyethyl)phthalate)InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 3D Structure for NP0002883 (bis(2-butoxyethyl)phthalate) | 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Synonyms |
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Chemical Formula | C20H30O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 366.4540 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 366.20424 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | palatinol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CMCJNODIWQEOAI-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Benzene and substituted derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Benzoic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Benzoic acid esters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8042 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C15438 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 79937 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | rw1413161 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |