Showing Compound Linalyl propionate (FDB002289)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2019-11-26 02:57:17 UTC

Primary ID

FDB002289

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Linalyl propionate

Description

Linalyl propionate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Linalyl propionate.

CAS Number

144-39-8

Structure

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

Synonyms

Synonym	Source
Linalyl propionic acid	Generator
3,7-Dimethyl-1,6-octadien-3-yl propionate	MeSH
(1)-1,5-Dimethyl-1-vinylhex-4-enyl propionate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl propionate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7ci,8ci)	HMDB
3,7-Dimethyl-1,6-octadien-3-ol propanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl propanoate	HMDB
FEMA 2645	HMDB
Linalool propionate	HMDB
Linalyl N-propionate	HMDB
Linalyl propanoate	HMDB
Propionic acid, linalyl ester	HMDB
Propionic acid, linalyl ester (6ci)	HMDB
3,7-Dimethylocta-1,6-dien-3-yl propanoic acid	Generator
Linalyl propionate	MeSH
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7CI,8CI)	biospider
Linalyl n-propionate	biospider
Propionic acid, linalyl ester (6CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.52	ALOGPS
logP	3.79	ChemAxon
logS	-3.8	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	7	ChemAxon
Refractivity	63.98 m³·mol⁻¹	ChemAxon
Polarizability	25.26 Å³	ChemAxon
Number of Rings	0	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

C13H22O2

IUPAC name

3,7-dimethylocta-1,6-dien-3-yl propanoate

InChI Identifier

InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

InChI Key

WAQIIHCCEMGYKP-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OC(C)(CCC=C(C)C)C=C

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

Classification

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 74.24%; H 10.54%; O 15.21%	DFC
Melting Point	Not Available
Boiling Point	Bp0.1 52-54°	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	d 0.89	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Linalyl propionate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-fa9b80fbc07bb1017509	Spectrum
GC-MS	Linalyl propionate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-fa9b80fbc07bb1017509	Spectrum
Predicted GC-MS	Linalyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ar9-9400000000-16b1f3156c22d203cba8	Spectrum
Predicted GC-MS	Linalyl propionate, 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	splash10-08fr-7980000000-1a360afc6b35a02aed30	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400000000-84e0e593e13e284eca15	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9100000000-1140712554fc16c46e1c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2590000000-6a6b2312b79d9f0262d0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-5920000000-daca54d5c84c2db5171c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adr-9800000000-c2f2cf81afc684a99f51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-01dd7612b542c73644e1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-4900000000-a818a0f9fb12a475103f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-3900000000-ebc5d6d5c31657e07b72	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-d6f690cc0d17a910fb78	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9200000000-9bcacbd2ef2a6879434b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05px-9200000000-c14e04f87e512c6ade9d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55049

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61098

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30425

CRC / DFC (Dictionary of Food Compounds) ID

JXL03-D:CJO25-H

EAFUS ID

2052

Dr. Duke ID

LINALOOL-PROPIONATE

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

rw1007941

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
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bergamot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.