ContaminantDB: 2-Pentanol, (2S)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:25:51 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044625

Identification

Common Name

2-Pentanol, (2S)-

Class

Small Molecule

Description

A secondary alcohol that is pentane substituted at position 2 by a hydroxy group.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-1-butanol	ChEBI
1-Methylbutanol	ChEBI
2-Hydroxypentane	ChEBI
2-Pentyl alcohol	ChEBI
alpha-Methylbutanol	ChEBI
Methyl propyl carbinol	ChEBI
Methylpropylcarbinol	ChEBI
N-C3H7CH(OH)CH3	ChEBI
Pentanol-2	ChEBI
Sec-amyl alcohol	ChEBI
Sec-N-amyl alcohol	ChEBI
Sec-pentanol	ChEBI
Sec-pentyl alcohol	ChEBI
a-Methylbutanol	Generator
Α-methylbutanol	Generator
(+/-)-2-pentanol	ChEBI, HMDB
(R)-(-)-2-Pentanol	HMDB
(S)-(+)-2-Pentanol	HMDB
FEMA 3316	HMDB
Isoamyl alcohol (primary/secondary	HMDB
Isoamyl alcohol, secondary	HMDB
Methyl butanol	HMDB, MeSH
Methyl-butanol	HMDB
Methylbutan-1-ol	HMDB
Pentan-2-ol	HMDB
Potassium t-amylate	MeSH, HMDB
t-Amyl alcohol	MeSH, HMDB
Tert-amyl alcohol	MeSH, HMDB
2-Methyl-2-butanol	MeSH, HMDB
2-Pentanol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Mass

88.148 g/mol

Monoisotopic Mass

88.089 g/mol

CAS Registry Number

26184-62-3

IUPAC Name

pentan-2-ol

Traditional Name

2-pentanol

SMILES

CCCC(C)O

InChI Identifier

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

InChI Key

JYVLIDXNZAXMDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:77518 )

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	59.7 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.22	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Acidic)	17.8	ChemAxon
pKa (Strongest Basic)	-1.6	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	26.55 m³·mol⁻¹	ChemAxon
Polarizability	11.02 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)	splash10-0a4i-9000000000-19815e3dcbfcbbccaa40	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ee11af6c4a561b5c9bbd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052e-9000000000-f0deb638d3edc45dc66a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-0ae80db19f0a4f6f52a0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-19815e3dcbfcbbccaa40	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ee11af6c4a561b5c9bbd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052e-9000000000-f0deb638d3edc45dc66a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-0ae80db19f0a4f6f52a0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bd-9000000000-a3bfc45a4f28beaf892a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fs-9300000000-baaea12ff9e62ed7bf43	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-9000000000-cc4515b70c83fa4565c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-df91948909c8c4143cb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-ea6d1efc64a3bd41a96d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-b0aeeb1eafd7d5f3272c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-bb0d405de9c11645e924	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r6-9000000000-2de1088b9048aeb662d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-f1a24274609e9756e7f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-12883dab736685ea1ad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-cf94ca13278156b9ade0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-f09a556f6ed79c51a833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-bf2500ef794fea0a76ad	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-2b92c1ebfce84d9a189e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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