ContaminantDB: CITRONELLYL PHENYLACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:54 UTC

Update Date

2026-03-31 21:40:05 UTC

Accession Number

CHEM005172

Identification

Common Name

CITRONELLYL PHENYLACETATE

Class

Small Molecule

Description

Citronellyl alpha-toluate is a flavouring ingredient and flavour enhancer for fruit flavours. Not reported in nature.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Citronellyl a-toluate	Generator
Citronellyl a-toluic acid	Generator
Citronellyl alpha-toluic acid	Generator
Citronellyl α-toluate	Generator
Citronellyl α-toluic acid	Generator
3,7-Dimethyl-6-octen-1-yl phenylacetate	HMDB
3,7-Dimethyl-6-octenyl benzeneacetate	HMDB
3,7-Dimethyl-6-octenyl phenylacetate	HMDB
Acetic acid, phenyl-, 3,7-dimethyl-6-octenyl ester	HMDB
Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester	HMDB
Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester	HMDB
Citronellyl phenylacetate	HMDB
e 2157	HMDB
FEMA 2315	HMDB

Chemical Formula

C₁₈H₂₆O₂

Average Molecular Mass

274.398 g/mol

Monoisotopic Mass

274.193 g/mol

CAS Registry Number

139-70-8

IUPAC Name

3,7-dimethyloct-6-en-1-yl 2-phenylacetate

Traditional Name

3,7-dimethyloct-6-en-1-yl 2-phenylacetate

SMILES

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

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/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3

InChI Key

CVJBFMVLVJZZMM-UHFFFAOYSA-N

Chemical Taxonomy

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
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.03	ChemAxon
logS	-5.2	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	9	ChemAxon
Refractivity	84.36 m³·mol⁻¹	ChemAxon
Polarizability	33.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-073702b258e1adfe291b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2790000000-b80b9ebf5d1e9988ae87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-5910000000-59459f13b0171cad74f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9200000000-d3285050c4c3bcf49baf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-1960000000-3cc848e5dff32cce0761	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1910000000-91f60ec045db0c03d31e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-5900000000-dbca8249a000b0f9eecc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-f2c2f8f406e6a5f92302	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9650000000-e1f54325e46d4d355368	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-088064f5b4177c2b53fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00o9-9740000000-a67826ffcf76a8757933	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9500000000-29d93ea0e54c4efc5f29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-f9e0b64e0f46a9afadfd	Spectrum