ChemFOnt: Showing chemical card for 2-Methyl-1-butanol (CFc000335594)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:14 UTC

Chemfont ID

CFc000335594

Molecule Identification

Common Name

2-Methyl-1-butanol

Definition

(s)-2-methyl-1-butanol, also known as active amyl alcohol or 2-methylbutyl alcohol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (s)-2-methyl-1-butanol is considered to be a fatty alcohol lipid molecule (s)-2-methyl-1-butanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (s)-2-methyl-1-butanol can be synthesized from isopentane (s)-2-methyl-1-butanol can also be synthesized into 2-methylbutyl acetate and 2-methylbutyl decanoate (s)-2-methyl-1-butanol is a malt tasting compound and can be found in a number of food items such as turmeric, salmonberry, garden cress, and horseradish tree, which makes (s)-2-methyl-1-butanol a potential biomarker for the consumption of these food products (s)-2-methyl-1-butanol can be found primarily in feces (s)-2-methyl-1-butanol exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl butanol-1	ChEBI
2-Methyl-1-butanol	ChEBI
2-Methyl-N-butanol	ChEBI
2-Methylbutanol	ChEBI
2-Methylbutyl alcohol	ChEBI
Active amyl alcohol	ChEBI
Active primary amyl alcohol	ChEBI
CH3CH2CH(CH3)CH2OH	ChEBI
Methyl-2-butan-1-ol	ChEBI
Primary active amyl alcohol	ChEBI
Sec-butylcarbinol	ChEBI
(+/-)-2-methyl-1-butanol	HMDB
(1)-2-Methylbutan-1-ol	HMDB
(S)-(-)-2-Methyl-1-butanol	HMDB
(S)-2-Methylbutan-1-ol	HMDB
2-Methyl-(.+/-.)-1-butanol	HMDB
2-Methyl-(2S)-1-butanol	HMDB
2-Methyl-(S)-1-butanol	HMDB
2-Methylbutan-1-ol	HMDB
D-2-METHYL-1-butanol	HMDB
DL-2-Methyl-1-butanol	HMDB
DL-2-METHYL-1-butanol, pract	HMDB
DL-Sec-butyl carbinol	HMDB
L-2-Methyl-1-butanol	HMDB
Sec-butyl carbinol	HMDB

Chemical Formula

C₅H₁₂O

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

IUPAC Name

2-methylbutan-1-ol

Traditional Name

2-methyl-1-butanol

CAS Registry Number

137-32-6

SMILES

CCC(C)CO

InChI Identifier

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

InChI Key

QPRQEDXDYOZYLA-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:48945 )
alkyl alcohol (CHEBI:48945 )
Fatty alcohols (LMFA05000104 )
a small molecule (CPD-7033 )

Functional Ontology

Exogenous (HMDB: HMDB0031527)

Food

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Fortified wines

Port wine (FooDB: FOOD00630)

Fruit

Pome

Apple (FooDB: FOOD00105)

Berry

Drupe

Sweet cherry (FooDB: FOOD00145)

Pulse

Bean

Common bean (FooDB: FOOD00134)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Fruit vegetable

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	42 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.17	ChemAxon
logS	-0.32	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-1.7	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	26.61 m³·mol⁻¹	ChemAxon
Polarizability	10.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon