ContaminantDB: TERPINYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:14 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007623

Identification

Common Name

TERPINYL BUTYRATE

Class

Small Molecule

Description

alpha-Terpineol butanoate is a flavouring agent

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Terpineol butanoate	Generator
a-Terpineol butanoic acid	Generator
alpha-Terpineol butanoic acid	Generator
Α-terpineol butanoate	Generator
Α-terpineol butanoic acid	Generator
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butanoate	HMDB
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrate	HMDB
4-Terpinenyl ester OF N-butanoic acid	HMDB
alpha -Terpinyl butyrate	HMDB
alpha -Terpinyl ester OF N-butanoic acid	HMDB
alpha-Terpinyl butyrate	HMDB
Butyric acid, P-menth-1-en-8-yl ester	HMDB
FEMA 3049	HMDB
P-Menth-1-en-8-yl butyrate	HMDB
Terpinyl butyrate	HMDB
Terpinyl N-butyrate	HMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl butanoic acid	Generator
a-Terpinyl butanoate	Generator
a-Terpinyl butanoic acid	Generator
alpha-Terpinyl butanoic acid	Generator
Α-terpinyl butanoate	Generator
Α-terpinyl butanoic acid	Generator

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Mass

224.339 g/mol

Monoisotopic Mass

224.178 g/mol

CAS Registry Number

2153-28-8

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3

InChI Key

LWKWNIYBQLKBMQ-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	0.041 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.76	ChemAxon
logS	-3.7	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	5	ChemAxon
Refractivity	66.84 m³·mol⁻¹	ChemAxon
Polarizability	27.16 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	splash10-0077-9200000000-eecaa99639f37fe503c6	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	splash10-004i-6690000000-18e23954f646056bc38c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ia-9400000000-1e77ea2b2a80ba65c88b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9200000000-33074324188a95cea216	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2590000000-7f5a2adfdf0ea3438861	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5930000000-7fe8a6ba8e4a4ed2874f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-7900000000-e886894ff9529f13e593	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2950000000-6c17088bf7b6db3031dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9610000000-8c9f4fe33e9f7224541a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7900000000-e3c71259e4a0a8cf724b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9800000000-369dd6be054b743f246a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001d-9400000000-d3af28b9540669ac1d14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-9dd84134104a4f67834b	Spectrum