ChemFOnt: Showing chemical card for Methylpropanol (CFc000333482)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:37 UTC

Chemfont ID

CFc000333482

Molecule Identification

Common Name

Methylpropanol

Definition

Isobutanol, also known as isobutyl alcohol or 2-methylpropanol, 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, isobutanol is considered to be a fatty alcohol lipid molecule. Isobutanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Isobutanol can be synthesized from isobutane. Isobutanol is also a parent compound for other transformation products, including but not limited to, isobutyl acetate, isobutyl butyrate, and monoisobutyl phthalate. Isobutanol can be found in a number of food items such as brassicas, black raspberry, summer grape, and american cranberry, which makes isobutanol a potential biomarker for the consumption of these food products. Isobutanol can be found primarily in feces and saliva. Isobutanol (IUPAC nomenclature: 2-methylpropan-1-ol) is an organic compound with the formula (CH3)2CHCH2OH (sometimes represented as i-BuOH). This colorless, flammable liquid with a characteristic smell is mainly used as a solvent. Its isomers, the other butanols, include n-butanol, 2-butanol, and tert-butanol, all of which are important industrially .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxymethylpropane	ChEBI
2-Methyl-1-propanol	ChEBI
2-Methylpropanol	ChEBI
I-butanol	ChEBI
I-butyl alcohol	ChEBI
IBA	ChEBI
Iso-butyl alcohol	ChEBI
Iso-C4H9OH	ChEBI
Isobutyl alcohol	ChEBI
Isobutylalkohol	ChEBI
Isopropylcarbinol	ChEBI
2-Methyl propanol	HMDB
2-Methyl-1-propanyl alcohol	HMDB
2-Methylpropan-1-ol	HMDB
2-MethylpropanoI	HMDB
2-Methylpropanol-1	HMDB
2-Methylpropyl alcohol	HMDB
Alcool isobutylique	HMDB
Isopropyl carbitol	HMDB
Methyl-2 propanol-1	HMDB
Isobutyl alcohol, aluminum salt	MeSH, HMDB
Isobutyl alcohol, sodium salt	MeSH, HMDB
Isobutyl alcohol, titanium (+4) salt	MeSH, HMDB
Isobutanol	MeSH

Chemical Formula

C₄H₁₀O

Average Molecular Weight

74.1216

Monoisotopic Molecular Weight

74.073164942

IUPAC Name

2-methylpropan-1-ol

Traditional Name

isobutanol

CAS Registry Number

78-83-1

SMILES

CC(C)CO

InChI Identifier

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChI Key

ZXEKIIBDNHEJCQ-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:46645 )
alkyl alcohol (CHEBI:46645 )
Fatty alcohols (LMFA05000100 )
a small molecule (ISOBUTANOL )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0006006)

Food

Vegetable

Root vegetable

Kohlrabi (FooDB: FOOD00033)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	140 g/L	ALOGPS
logP	0.6	ALOGPS
logP	0.73	ChemAxon
logS	0.28	ALOGPS
pKa (Strongest Acidic)	17.33	ChemAxon
pKa (Strongest Basic)	-1.8	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	1	ChemAxon
Refractivity	22.01 m³·mol⁻¹	ChemAxon
Polarizability	9.07 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