ContaminantDB: LINALYL PROPIONATE

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

CHEM006327

Identification

Common Name

LINALYL PROPIONATE

Class

Small Molecule

Description

Linalyl propionate is found in ginger. Linalyl propionate is found in lavender and sage oils in an enantiomeric form. Linalyl propionate is used in perfumery and food flavourin

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	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

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Mass

210.313 g/mol

Monoisotopic Mass

210.162 g/mol

CAS Registry Number

144-39-8

IUPAC Name

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

Traditional Name

linalool propionate

SMILES

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

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

Chemical Taxonomy

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

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	0.034 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	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-fa9b80fbc07bb1017509	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-fa9b80fbc07bb1017509	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar9-9400000000-16b1f3156c22d203cba8	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	splash10-08fr-7980000000-1a360afc6b35a02aed30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400000000-84e0e593e13e284eca15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9100000000-1140712554fc16c46e1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2590000000-6a6b2312b79d9f0262d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-5920000000-daca54d5c84c2db5171c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adr-9800000000-c2f2cf81afc684a99f51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-01dd7612b542c73644e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-4900000000-a818a0f9fb12a475103f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-3900000000-ebc5d6d5c31657e07b72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-d6f690cc0d17a910fb78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9200000000-9bcacbd2ef2a6879434b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05px-9200000000-c14e04f87e512c6ade9d	Spectrum