Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:52 UTC
Primary IDFDB016193
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRhodinyl phenylacetate
DescriptionRhodinyl phenylacetate, also known as fema 2985, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Rhodinyl phenylacetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number10486-14-3
Structure
Thumb
Synonyms
SynonymSource
Rhodinyl phenylacetic acidGenerator
(S)-3,7-Dimethyl-7-octenyl benzeneacetateHMDB
(S)-3,7-Dimethyloct-7-enyl phenylacetateHMDB
3,7-Dimethyl-7-octen-1-yl phenylacetateHMDB
3,7-Dimethyl-7-octenyl ester(S)-benzeneacetic acidHMDB
3,7-Dimethyl-7-octenyl phenylacetateHMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl esterHMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester (8ci)HMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octen-1-yl esterHMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octenyl esterHMDB
FEMA 2985HMDB
Phenylacetic acid 3,7-dimethyl-7-octenyl esterHMDB
3,7-Dimethyl-7-octenyl benzeneacetate, (S)-biospider
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester (8CI)biospider
Benzeneacetic acid, 3,7-dimethyl-7-octenyl ester, (S)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP4.99ALOGPS
logP5.09ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.29 m³·mol⁻¹ChemAxon
Polarizability33.46 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H26O2
IUPAC name3,7-dimethyloct-7-en-1-yl 2-phenylacetate
InChI IdentifierInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3
InChI KeySKZDJVXLRPCFQC-UHFFFAOYSA-N
Isomeric SMILESCC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1
Average Molecular Weight274.3978
Monoisotopic Molecular Weight274.193280076
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.79%; H 9.55%; O 11.66%DFC
Melting PointNot Available
Boiling PointBp 340°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-254537f191d1fbb86779View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2790000000-d49e0f8fd21249b187cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014u-6910000000-767ce4462a3635d2874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-6ca71e7ead6eb8b806efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-1980000000-c39a5093fefad5e320abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-1910000000-5c5b9eafd043a5a44697View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-4900000000-7e5a0a8148aab2347537View in MoNA
ChemSpider ID55441
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61521
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37191
CRC / DFC (Dictionary of Food Compounds) IDKOO58-M:KOQ32-K
EAFUS ID3298
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028381
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
red rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference