ContaminantDB: Butylamine

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:35:54 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004147

Identification

Common Name

Butylamine

Class

Small Molecule

Description

A primary aliphatic amine that is butane substituted by an amino group at position 1.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminobutan	ChEBI
1-Aminobutane	ChEBI
1-Butanamine	ChEBI
Butanamine	ChEBI
Butylamine	ChEBI
mono-N-Butylamine	ChEBI
Monobutylamine	ChEBI
N-Butylamin	ChEBI
N-Butylamine	ChEBI
N-C4H9NH2	ChEBI
1-Butanamine, 9ci	HMDB
Aminobutane	HMDB
FEMA 3130	HMDB
Norralamine	HMDB
Norvalamine	HMDB
N-Butylamine hydrobromide	MeSH, HMDB
N-Butylamine hydrochloride, 14C-labeled CPD	MeSH, HMDB
N-Butylamine hydrochloride	MeSH, HMDB
1-Butylamine	ChEBI

Chemical Formula

C₄H₁₁N

Average Molecular Mass

73.137 g/mol

Monoisotopic Mass

73.089 g/mol

CAS Registry Number

109-73-9

IUPAC Name

butan-1-amine

Traditional Name

butylamine

SMILES

CCCCN

InChI Identifier

InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3

InChI Key

HQABUPZFAYXKJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:43799 )
a small molecule (BUTYLAMINE )

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	80.7 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.7	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.79 m³·mol⁻¹	ChemAxon
Polarizability	9.66 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	splash10-001i-9000000000-2371d44d361eeb8cbce1	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-001i-9000000000-8d8e2f1b9d5be13a2c4b	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-001i-9000000000-1879b6b6042c35ccc03f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-001i-9000000000-ffebea123990592a7025	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF	splash10-00g0-2900000000-08dcf554fdfda22b7677	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-001i-9000000000-8d8e2f1b9d5be13a2c4b	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-001i-9000000000-1879b6b6042c35ccc03f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B	splash10-001i-9000000000-ffebea123990592a7025	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF	splash10-00g0-2900000000-08dcf554fdfda22b7677	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-9000000000-0b7e033b11fa47eb4915	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-9000000000-d9a000bddeac4e189170	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9000000000-e971eb6213fbbcdbebc1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-13cd1b981459d1464b45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-892581d9b313376bd450	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-8f6e8b26790abb96cc35	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-7347eb3d23833d6922ca	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-1ccf3d752b3d03f1b4bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9000000000-7bbe95d44e2645fc1eae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-e70aa109a76d9a44a026	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-893962fd6c1443b8b02c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ec2c51ce9a0f917d7249	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-5f90d85edff721c6292c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-f8d39a9b8b22f3241a57	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-33670ea030c4f9fdcb56	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available