ContaminantDB: ISOAMYL ALCOHOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:10:27 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006132

Identification

Common Name

ISOAMYL ALCOHOL

Class

Small Molecule

Description

An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-HYDROXY-3-methylbutane	ChEBI
2-Methyl-4-butanol	ChEBI
3-Methyl-1-butanol	ChEBI
3-Methylbutanol	ChEBI
Alcool isoamylique	ChEBI
I-amyl alcohol	ChEBI
Iso-amylalkohol	ChEBI
Isoamyl alcohol	ChEBI
Isobutylcarbinol	ChEBI
Isopentan-1-ol	ChEBI
Isopentyl alcohol	ChEBI
Isopentylalkohol	ChEBI
Primary isoamyl alcohol	ChEBI
Isopentyl alcohol, 1-(14)C-labeled	MeSH
Isopentyl alcohol, barium salt	MeSH
Isopentyl alcohol, lead (2+) salt	MeSH
Isopentyl alcohol, magnesium salt	MeSH
Isopentyl alcohol, potassium salt	MeSH
Isopentyl alcohol, sodium salt	MeSH
Isopentyl alcohol, strontium salt	MeSH
3-Methyl-butan-(1)-ol	HMDB
3-Methyl-butanol	HMDB
3-Methylbutan-1-ol	HMDB
3-MethylbutanoI	HMDB
Butan-1-ol, 3-methyl	HMDB
Fermentation amyl alcohol	HMDB
Fusel oil	HMDB
iso-Amyl alcohol	HMDB
Isoamyl alcohol (3-methyl butanol)	HMDB
Isoamyl alcohol (natural)	HMDB
Isoamyl alkohol	HMDB
Isoamylalcohol	HMDB
Isoamylol	HMDB
Isobutyl carbinol	HMDB
Methyl-3-butan-1-ol	HMDB
Isopentanol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Mass

88.148 g/mol

Monoisotopic Mass

88.089 g/mol

CAS Registry Number

123-51-3

IUPAC Name

3-methylbutan-1-ol

Traditional Name

isoamyl alcohol

SMILES

CC(C)CCO

InChI Identifier

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

InChI Key

PHTQWCKDNZKARW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:15837 )
alkyl alcohol (CHEBI:15837 )
Fatty alcohols (LMFA05000108 )
a small molecule (CPD-7032 )

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	38 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.09	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	17.17	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.68 m³·mol⁻¹	ChemAxon
Polarizability	11.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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)	splash10-0a4l-9000000000-e1eb02399a8e4a0e1d71	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-8f690089412de62c1345	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7c2ce9899425d009c30d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-bf852ef18965656b4e96	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-e1eb02399a8e4a0e1d71	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-8f690089412de62c1345	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7c2ce9899425d009c30d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-bf852ef18965656b4e96	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-21a2665671fd17ea55ce	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fdp-9400000000-2a46653460ba2c8da268	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
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0006-9000000000-2c1d0ae92e43acc092e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0006-9000000000-8dd3d034bf479e8803ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0006-9000000000-3c9aeb8ba4420ca8a165	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0006-9000000000-9e3cac2c0ecb4470e212	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0006-9000000000-fe95a0016d6b985d7e2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0006-9000000000-46c43a114223f5a591b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0006-9000000000-e5423b2ff284e82d6dd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-0006-9000000000-f6e908787eb43732d644	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 6V, positive	splash10-0006-9000000000-ff2d0161e440ffcb6223	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 8V, positive	splash10-0006-9000000000-9deabd7a6d74f80abdda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 12V, positive	splash10-0006-9000000000-fac465f943fed2ef3090	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 16V, positive	splash10-0006-9000000000-9cbb4df3621ddb73950e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-7bbd6dbb0b9915076ca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-c74cb455e67c059f399c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-f827e13ae4abb1b14fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-7bbd6dbb0b9915076ca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-c74cb455e67c059f399c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-f827e13ae4abb1b14fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-7264596be9d872886688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9000000000-cc98e6ceeea595509f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000000000-c1813a13047771c3400a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-7264596be9d872886688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9000000000-cc98e6ceeea595509f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000000000-c1813a13047771c3400a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-fdb2b51ca693bf9b93b2	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-370bf1c231476fa54243	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum