ContaminantDB: HEXYL ISOBUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:02 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM006008

Identification

Common Name

HEXYL ISOBUTYRATE

Class

Small Molecule

Description

Hexyl 2-methylpropanoate is a flavouring ingredient.

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
Hexyl 2-methylpropanoic acid	Generator
(Phenylmethyl)-penicillin	HMDB
(Phenylmethyl)-penicillinic acid	HMDB
(Phenylmethyl)penicillin	HMDB
(Phenylmethyl)penicillinic acid	HMDB
1-Hexyl isobutyrate	HMDB
Abbocillin	HMDB
Benzopenicillin	HMDB
Benzyl-6-aminopenicillinic acid	HMDB
Benzyl-penicillinic acid	HMDB
Benzylpenicillin	HMDB
Benzylpenicillin g	HMDB
Benzylpenicillinic acid	HMDB
Caproyl isobutyrate	HMDB
Cilloral	HMDB
Cilopen	HMDB
Compocillin g	HMDB
Cosmopen	HMDB
Dropcillin	HMDB
Free benzylpenicillin	HMDB
Free penicillin g	HMDB
Free penicillin II	HMDB
Galofak	HMDB
Gelacillin	HMDB
Hexyl isobutanoate	HMDB
Hexyl isobutyrate	HMDB
Isobutyric acid, hexyl ester	HMDB
Liquacillin	HMDB
N-Hexyl isobutanoate	HMDB
N-Hexyl isobutyrate	HMDB
Penicillin	HMDB
Penicillin g	HMDB
Penicillin g potassium salt	HMDB
Pentids	HMDB
Pharmacillin	HMDB
Phenylacetamidopenicillanic acid	HMDB
Pradupen	HMDB
Specilline g	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Mass

172.265 g/mol

Monoisotopic Mass

172.146 g/mol

CAS Registry Number

2349-07-7

IUPAC Name

hexyl 2-methylpropanoate

Traditional Name

hexyl 2-methylpropanoate

SMILES

CCCCCCOC(=O)C(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChI Key

CYHBDKTZDLSRMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
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	0.13 g/L	ALOGPS
logP	3.9	ALOGPS
logP	3.38	ChemAxon
logS	-3.1	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	49.69 m³·mol⁻¹	ChemAxon
Polarizability	21.56 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)	splash10-0006-9000000000-e382ce27aa50afae3581	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-e382ce27aa50afae3581	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9100000000-a0e9f7833d3b1286f40b	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	splash10-00di-6900000000-a8f2d460f863d9c3ec1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9100000000-e71026d12d04cc85305c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-10a1787fbdb8f44fbe95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-4900000000-83e5fa2724344f0ee3f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9200000000-36899d22f3bbf5131183	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-e7ec1507d0ab0dbb0200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0900000000-15ed782e493985848e44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-05080a392f2542f3266e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-22b04bd6d5908cb62cfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0076-9000000000-aa593ef277e6555f4517	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fkc-9200000000-55cd97b5b109bbde5700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a7d0944ff5bff3aa95a8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037849

FooDB ID

FDB017000

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

15988

ChEBI ID

Not Available

PubChem Compound ID

16872

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Wiese B, Martin K: Determination of benzylpenicillin in plasma and lymph at the ng ml-1 level by reversed-phase liquid chromatography in combination with digital subtraction chromatography technique. J Pharm Biomed Anal. 1989;7(1):107-18.

2. TRENNER NR, BUHS RP: A crystalline form of benzylpenicillinic acid. J Am Chem Soc. 1948 Sep;70(9):2897-2900.

3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

HEXYL ISOBUTYRATE (CHEM006008)

Structure for CHEM006008: HEXYL ISOBUTYRATE