ContaminantDB: TERPINYL ISOVALERATE

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

CHEM007627

Identification

Common Name

TERPINYL ISOVALERATE

Class

Small Molecule

Description

Terpenyl isovalerate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Terpenyl isovaleric acid	Generator
alpha -Terpenyl isovalerate	HMDB
alpha -Terpinyl isopentanoate	HMDB
alpha-Terpinyl isovalerate	HMDB
FEMA 3054	HMDB
Isovaleric acid, P-menth-1-en-8-yl ester	HMDB
N-Terpinenyl ester OF isopentanoic acid	HMDB
P-Menth-1-en-8-yl 3-methylbutanoate	HMDB
P-Menth-1-en-8-yl 3-methylbutyrate	HMDB
P-Menth-1-en-8-yl beta-methylbutyrate	HMDB
P-Menth-1-en-8-yl isopentanoate	HMDB
P-Menth-1-en-8-yl isovalerate	HMDB
Terpinyl iso-valerate	HMDB
Terpinyl isopentanoate	HMDB
Terpinyl isovalerate	HMDB
Terpinyl isovalerianate	HMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoic acid	Generator
a-Terpinyl isovalerate	Generator
a-Terpinyl isovaleric acid	Generator
alpha-Terpinyl isovaleric acid	Generator
Α-terpinyl isovalerate	Generator
Α-terpinyl isovaleric acid	Generator

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Mass

238.366 g/mol

Monoisotopic Mass

238.193 g/mol

CAS Registry Number

1142-85-4

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3

InChI Key

XRADSECIALQFFY-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
Fatty acid ester
Fatty acyl
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	0.033 g/L	ALOGPS
logP	4.9	ALOGPS
logP	4.05	ChemAxon
logS	-3.9	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	5	ChemAxon
Refractivity	71.39 m³·mol⁻¹	ChemAxon
Polarizability	28.91 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	splash10-052v-9300000000-c39d5095f4468178f896	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	splash10-000i-7690000000-01f632881061c9e7bfc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052v-9300000000-0753b84ae7b60cb22f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-df4a8badc0cc511b3be7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2590000000-4b9afcc6adcd82f0c40c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4920000000-d725a7a4b1cb7d2f794c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-8900000000-3e5099ebb17ee2d0aa8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-7900000000-802e8db9c5132a78f8a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001c-9400000000-fb9281009e4ad4e8987a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-5de95e9f6516777ca41f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0390000000-3ef6f251a648181c83f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-5950000000-19bbe6bfa2aef7759064	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0rti-4900000000-cf88806d7d8a53a56566	Spectrum