Showing Compound Rhodinyl phenylacetate (FDB016193)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:17 UTC

Update date

2015-07-20 23:26:52 UTC

Primary ID

FDB016193

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Rhodinyl phenylacetate

Description

Rhodinyl phenylacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Rhodinyl phenylacetate.

CAS Number

10486-14-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Rhodinyl phenylacetic acid	Generator
(S)-3,7-Dimethyl-7-octenyl benzeneacetate	HMDB
(S)-3,7-Dimethyloct-7-enyl phenylacetate	HMDB
3,7-Dimethyl-7-octen-1-yl phenylacetate	HMDB
3,7-Dimethyl-7-octenyl ester(S)-benzeneacetic acid	HMDB
3,7-Dimethyl-7-octenyl phenylacetate	HMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester	HMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester (8ci)	HMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octen-1-yl ester	HMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octenyl ester	HMDB
FEMA 2985	HMDB
Phenylacetic acid 3,7-dimethyl-7-octenyl ester	HMDB
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

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.99	ALOGPS
logP	5.09	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-7.1	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	10	ChemAxon
Refractivity	83.29 m³·mol⁻¹	ChemAxon
Polarizability	33.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H26O2

IUPAC name

3,7-dimethyloct-7-en-1-yl 2-phenylacetate

InChI Identifier

InChI=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 Key

SKZDJVXLRPCFQC-UHFFFAOYSA-N

Isomeric SMILES

CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1

Average Molecular Weight

274.3978

Monoisotopic Molecular Weight

274.193280076

Classification

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 78.79%; H 9.55%; O 11.66%	DFC
Melting Point	Not Available
Boiling Point	Bp 340°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Rhodinyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-254537f191d1fbb86779	Spectrum
Predicted GC-MS	Rhodinyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2790000000-d49e0f8fd21249b187cb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014u-6910000000-767ce4462a3635d2874b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9100000000-6ca71e7ead6eb8b806ef	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-1980000000-c39a5093fefad5e320ab	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-1910000000-5c5b9eafd043a5a44697	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-4900000000-7e5a0a8148aab2347537	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-2683526c224f799900ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9530000000-229c027413ffea7537f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-0005fecce75b17e94af1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6490000000-7d04e63c394be233e589	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9400000000-acc7a1b7bccc8dcd6451	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-8c8511bfb197428be71a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55441

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61521

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37191

CRC / DFC (Dictionary of Food Compounds) ID

KOO58-M:KOQ32-K

EAFUS ID

3298

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1028381

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
red rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.