NP-MRD: Showing NP-Card for Isopropyl myristate (NP0085905)

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Record Information

Version

2.0

Created at

2022-04-29 06:20:11 UTC

Updated at

2022-04-29 06:20:11 UTC

NP-MRD ID

NP0085905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopropyl myristate

Description

Isopropyl tetradecanoate, also known as isopropylmyristate or 1-methylethyl tetradecanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopropyl tetradecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Isopropyl tetradecanoate is a faint, cinnamon, and fatty tasting compound. Isopropyl myristate is found in Siraitia grosvenorii, Tipuana tipu and Trifolium pratense . Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.0951    1.9944   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0822    0.4717   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    0.0250   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.5701    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550    0.1502    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -1.3349    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.7349    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -1.2000    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.6579    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -1.1891    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -1.7319    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -1.3470    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.1478    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    0.4401   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.4073   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    0.7438   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630    1.0146   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    0.0232   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    2.4206   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0167    2.3897   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622    2.2965   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9120    2.4631   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775    0.1336   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7641    0.0764   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    0.3369   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505   -1.0959   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    1.6855    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949    0.2198    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    0.5963    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    0.5554   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -1.8183   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046   -1.7371    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -2.8496    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.3481    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.4894    3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.0812    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.7491    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -1.1738    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.0992    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.6165    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -2.8434    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.3014    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -1.8039    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -1.7317   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    0.6382    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    0.5946    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    0.9410   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -0.8083   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -0.3109   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658    0.5171   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    2.4396   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    3.1216   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    2.6329   -2.0436 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END

  Mrv0541 05061311482D          

 19 18  0  0  0  0            999 V2000
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

> <INCHI_KEY>
AXISYYRBXTVTFY-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0486238995406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl tetradecanoate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.286722483

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040281578838514

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.81809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl myristate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.072  -9.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.404  -9.542   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.738  -7.232   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16    2    3   19                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
Estergel	Kegg
Isopropyl tetradecanoic acid	Generator
1-Methylethyl tetradecanoate	HMDB
Bisomel	HMDB
Crodamol 1PM	HMDB
Deltyl extra	HMDB
FEMA 3556	HMDB
Iso-propyl N-tetradecanoate	HMDB
Isomyst	HMDB
Isopropyl myristate	HMDB
Methylethyl tetradecanoate	HMDB
Myristic acid isopropyl ester	HMDB
Tetradecanoic acid methyethyl ester	HMDB
Isopropylmyristate	HMDB

Chemical Formula

C₁₇H₃₄O₂

Average Mass

270.4507 Da

Monoisotopic Mass

270.25588 Da

IUPAC Name

propan-2-yl tetradecanoate

Traditional Name

isopropyl myristate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

InChI Key

AXISYYRBXTVTFY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Siraitia grosvenorii	LOTUS Database	35616633
Tipuana tipu	Plant	KNApSAcK
Trifolium pratense	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010677 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.02	ALOGPS
logP	6.29	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.82 m³·mol⁻¹	ChemAxon
Polarizability	36.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020124

KNApSAcK ID

Not Available

Chemspider ID

7751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isopropyl myristate (NP0085905)

MOL for NP0085905 (Isopropyl myristate)

3D MOL for NP0085905 (Isopropyl myristate)

3D SDF for NP0085905 (Isopropyl myristate)

3D-SDF for NP0085905 (Isopropyl myristate)

PDB for NP0085905 (Isopropyl myristate)

3D PDB for NP0085905 (Isopropyl myristate)

SMILES for NP0085905 (Isopropyl myristate)

INCHI for NP0085905 (Isopropyl myristate)

Structure for NP0085905 (Isopropyl myristate)

3D Structure for NP0085905 (Isopropyl myristate)