Showing Compound Linalyl phenylacetate (FDB016223)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:18 UTC

Update date

2015-07-20 23:27:11 UTC

Primary ID

FDB016223

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl phenylacetate

Description

Linalyl phenylacetate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Linalyl phenylacetate.

CAS Number

7143-69-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H24O2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

272.382

Monoisotopic Molecular Weight

272.177630012

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Not Available
Boiling Point	Bp 371°	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	Linalyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-ffe22b4d105ef44b59d0	Spectrum
Predicted GC-MS	Linalyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Linalyl 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	splash10-00xr-3890000000-a1d043cf298f7e9125c9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-8910000000-3e2ddfda9940e5b80e03	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9200000000-1347b2c541458da949bf	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2690000000-c998d985360725ec6c8f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uki-2920000000-4d7351a84e2b3f73b553	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n0-4900000000-ac5c2c3e50587a94f08f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-3980000000-26f59eed4d827d1335ca	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9410000000-d0e4756db781b2494693	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-502db212f611f3e67741	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9420000000-c121a3a72d51a38104d9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-f17a6b2e98c1bbfcaa91	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-e04aa2a1e9884bf7c59b	Spectrum

NMR

Not Available

External Links

ChemSpider ID

220357

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

251529

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37216

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:KOX49-D

EAFUS ID

2051

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

rw1030611

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
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	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.
sick	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.