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Showing NP-Card for 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin (NP0334276)

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Record Information
Version2.0
Created at2024-09-09 22:57:32 UTC
Updated at2024-09-09 22:57:32 UTC
NP-MRD IDNP0334276
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Acetyl-1,1,2,4,4,7-hexamethyltetralin
DescriptionFlavouring compound [Superscent]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)


  Mrv2104 05252301292D          

 19 20  0  0  0  0            999 V2000
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
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3D MOL for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)

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3D SDF for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)

  Mrv2104 05252301292D          

 19 20  0  0  0  0            999 V2000
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

> <INCHI_KEY>
DNRJTBAOUJJKDY-UHFFFAOYNA-N

> <FORMULA>
C18H26O

> <MOLECULAR_WEIGHT>
258.405

> <EXACT_MASS>
258.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.815936447919213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethan-1-one

> <JCHEM_LOGP>
4.957720459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.29895370177601

> <JCHEM_PKA_STRONGEST_BASIC>
-7.390995438323767

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
81.58019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tonalid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)
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PDB for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.325   5.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.345   5.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.325   0.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.345   0.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   17                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   18                                                            
CONECT    8   11   16                                                       
CONECT    9   14   15                                                       
CONECT   10   12   17                                                       
CONECT   11    1    8   14                                                  
CONECT   12    2   10   18                                                  
CONECT   13    3   14   19                                                  
CONECT   14    9   11   13                                                  
CONECT   15    9   16   17                                                  
CONECT   16    8   15   18                                                  
CONECT   17    4    5   10   15                                             
CONECT   18    6    7   12   16                                             
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)
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SMILES for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C
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INCHI for NP0334276 (6-Acetyl-1,1,2,4,4,7-hexamethyltetralin)
InChI=1/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
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SynonymsNot Available
Chemical FormulaC18H26O
Average Mass258.4050 Da
Monoisotopic Mass258.19837 Da
IUPAC Name1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethan-1-one
Traditional Nametonalid
CAS Registry NumberNot Available
SMILES
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C
InChI Identifier
InChI=1/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
InChI KeyDNRJTBAOUJJKDY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassTetralins  
Sub ClassNot Available
Direct ParentTetralins  
Alternative Parents
Substituents
  • Tetralin
    • 

  • Acetophenone
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.96ChemAxon
pKa (Strongest Acidic)16.3ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity81.58 m³·mol⁻¹ChemAxon
Polarizability31.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chae H, Kwon BR, Lee S, Moon HB, Choi K: Adverse thyroid hormone and behavioral alterations induced by three frequently used synthetic musk compounds in embryo-larval zebrafish (Danio rerio). Chemosphere. 2023 May;324:138273. doi: 10.1016/j.chemosphere.2023.138273. Epub  2023 Mar 1. [PubMed:36868414  ] 
  2. Kim D, Cho HE, Won EJ, Kim HJ, Lee S, An KG, Moon HB, Shin KH: Environmental fate and trophic transfer of synthetic musk compounds and siloxanes in Geum River, Korea: Compound-specific nitrogen isotope analysis of amino acids for accurate trophic position estimation. Environ Int. 2022 Mar;161:107123. doi: 10.1016/j.envint.2022.107123. Epub 2022  Feb 5. [PubMed:35147083  ] 
  3. Muturi EJ, Doll K, Berhow M, Flor-Weiler LB, Rooney AP: Honeysuckle essential oil as a potential source of ecofriendly larvicides for mosquito control. Pest Manag Sci. 2019 Jul;75(7):2043-2048. doi: 10.1002/ps.5327. Epub 2019 Feb 19. [PubMed:30632272  ] 
  4. Dodson RE, Udesky JO, Colton MD, McCauley M, Camann DE, Yau AY, Adamkiewicz G, Rudel RA: Chemical exposures in recently renovated low-income housing: Influence of building materials and occupant activities. Environ Int. 2017 Dec;109:114-127. doi: 10.1016/j.envint.2017.07.007. Epub 2017  Sep 12. [PubMed:28916131  ] 
  5. Etteieb S, Kawachi A, Han J, Elayni F, Tarhouni J, Isoda H: Assessment of organic micropollutants occurrence in treated wastewater using heat shock protein 47 stress responses in Chinese hamster ovary cells and GC/MS-based non-target screening. Water Sci Technol. 2016 Nov;74(10):2407-2416. doi: 10.2166/wst.2016.426. [PubMed:27858797  ]