ContaminantDB: LINALYL PHENYLACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:29 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006326

Identification

Common Name

LINALYL PHENYLACETATE

Class

Small Molecule

Description

Linalyl phenylacetate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Linalyl phenylacetic acid	Generator
1,5-Dimethyl-1-vinyl-4-hexenyl phenylacetate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl benzeneacetate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl phenylacetate	HMDB
Acetic acid, phenyl-, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Benzeneacetic acid, 1,5-dimethyl-1-ethenyl-4-hexenyl ester	HMDB
Benzeneacetic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester	HMDB
FEMA 3501	HMDB
Linalyl alpha-toluate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-phenylacetic acid	Generator
Linalyl phenylacetate	MeSH

Chemical Formula

C₁₈H₂₄O₂

Average Molecular Mass

272.382 g/mol

Monoisotopic Mass

272.178 g/mol

CAS Registry Number

7143-69-3

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate

Traditional Name

3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate

SMILES

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

InChI Identifier

InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3

InChI Key

RROUXOOIXJRTOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

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	0.0025 g/L	ALOGPS
logP	5.3	ALOGPS
logP	4.92	ChemAxon
logS	-5	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	8	ChemAxon
Refractivity	84.08 m³·mol⁻¹	ChemAxon
Polarizability	31.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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-ffe22b4d105ef44b59d0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-00xr-3890000000-a1d043cf298f7e9125c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-8910000000-3e2ddfda9940e5b80e03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9200000000-1347b2c541458da949bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2690000000-c998d985360725ec6c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-2920000000-4d7351a84e2b3f73b553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n0-4900000000-ac5c2c3e50587a94f08f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-3980000000-26f59eed4d827d1335ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9410000000-d0e4756db781b2494693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-502db212f611f3e67741	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9420000000-c121a3a72d51a38104d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-f17a6b2e98c1bbfcaa91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-e04aa2a1e9884bf7c59b	Spectrum