ContaminantDB: TERPINYL PROPIONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:17 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007628

Identification

Common Name

TERPINYL PROPIONATE

Class

Small Molecule

Description

alpha-Terpineol propanoate is found in lemon. alpha-Terpineol propanoate is a flavouring agent

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Terpineol propanoate	Generator
a-Terpineol propanoic acid	Generator
alpha-Terpineol propanoic acid	Generator
Α-terpineol propanoate	Generator
Α-terpineol propanoic acid	Generator
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl propionate	HMDB
4-Terpinenyl ester OF propanoic acid	HMDB
alpha -Terpinyl ester OF propanoic acid	HMDB
alpha -Terpinyl propionate	HMDB
alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl propionate	HMDB
FEMA 3053	HMDB
P-Menth-1-en-8-yl propanoate	HMDB
P-Menth-1-en-8-yl propionate	HMDB
P-Menth-1-en-8-yl-propionate	HMDB
P-Menthanyl propionate	HMDB
Propionic acid, terpineol ester	HMDB
Terpenyl propionate	HMDB
Terpineol propionate	HMDB
Terpineol, propanoate	HMDB
Terpinyl N-propionate	HMDB
Terpinyl propionate	HMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propanoic acid	Generator
a-Terpinyl propanoate	Generator
a-Terpinyl propanoic acid	Generator
alpha-Terpinyl propanoic acid	Generator
Α-terpinyl propanoate	Generator
Α-terpinyl propanoic acid	Generator

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Mass

210.313 g/mol

Monoisotopic Mass

210.162 g/mol

CAS Registry Number

80-27-3

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate

Traditional Name

terpineol, propanoate

SMILES

CCC(=O)OC(C)(C)C1CCC(C)=CC1

InChI Identifier

InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3

InChI Key

CMKQOKAXUWQAHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.084 g/L	ALOGPS
logP	4.38	ALOGPS
logP	3.32	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7	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	4	ChemAxon
Refractivity	62.24 m³·mol⁻¹	ChemAxon
Polarizability	25.09 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-059f-9500000000-efa383b242ac218473ab	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-059f-9500000000-efa383b242ac218473ab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054t-9300000000-4bc3584e944e0f90a0cb	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	splash10-08fr-7890000000-ccf705697c559a60c7f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9500000000-c567c0834ead64f419d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-9b5b6b11e7d2bab7fa6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2590000000-1df40840fa103282692a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-4920000000-c73f57ae8fcd51aa021c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-7900000000-0f72a85f502bca5b3842	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-be4915e909c99588aba4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-4900000000-143644d3e47c4e91deea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ktf-8900000000-030f3c7f8869bade2996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9800000000-b45e89de2223c3f1da7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053m-9200000000-08d17b44832697eb87e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-76d1ab1b57bf7a22fe9b	Spectrum