FComEx: 1-Butanol (PC000846)

Record Information

Version

1.0

Creation date

2015-10-09 22:33:03 UTC

Update date

2017-01-19 02:36:38 UTC

FoodComEx ID

PC000846

FoodDB Record

FDB012614

Chemical Information

Name

1-Butanol

Description

1-Butanol, also known as N-butan-1-ol or N-butyl alcohol, 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). Thus, 1-butanol is considered to be a fatty alcohol lipid molecule. 1-Butanol is a hydrophobic molecule, poorly soluble in water, and relatively neutral. 1-Butanol is an alcohol with a 4-carbon structure and the molecular formula of C4H10O. It is primarily used as a solvent, as an intermediate in chemical synthesis, and as fuel. There are four isomeric structures for butanol. The straight chain isomer with the alcohol at an internal carbon is sec-butanol or 2-butanol. The branched isomer with the alcohol at a terminal carbon is isobutanol, and the branched isomer with the alcohol at the internal carbon is tert-butanol. 1-Butanol is produced in small amounts by gut microbial fermentation through the butanoate metabolic pathway. It has been found in Bacillus, Clostridium, Escherichia, Lactobacillus, Pseudomonas, Saccharomyces, Synechococcus and Thermoanaerobacterium (http://publications.lib.chalmers.se/records/fulltext/162787.pdf) (https://ac.els-cdn.com/S0079635206800470/1-s2.0-S0079635206800470-main.pdf?_tid=1db841d3-3e7b-496f-beae-05ff16913bc6&acdnat=1550288698_645db12231ee1d15d4bb7036d31d8aad) (https://dl.uctm.edu/journal/node/j2018-4/8_17-182_p_683-696.pdf). 1-Butanol is a sweet, balsam, and fruit tasting compound. In plants, 1-Butanol is found, on average, in the highest concentration in highbush blueberries and bilberries. 1-Butanol has also been detected, but not quantified in several different foods, such as napa cabbages, wild rices, red rices, bamboo shoots, and lemon verbena.

CAS Number

71-36-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Butyl alcohol	biospider
1-Hydroxybutane	biospider
Alcohol, n-butyl	biospider
Alcool butylique	biospider
BuOH	ChEBI
Butan-1-ol	biospider
Butanol	biospider
Butanol, 1-	biospider
Butyl alcohol	biospider
Butyl hydroxide	biospider
Butyric alcohol	biospider
FEMA 2178	db_source
Hemostyp	HMDB
Methylolpropane	biospider
n-Butan-1-ol	biospider
n-Butanol	biospider
N-Butyl alcohol	ChEBI
n-Butyl alcohol, 8CI	db_source
N-Butylalkohol	ChEBI
Propyl carbinol	biospider
Propylcarbinol	biospider
Propylmethanol	biospider

Chemical Formula

C4H10O

IUPAC name

butan-1-ol

InChI Identifier

InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

InChI Key

LRHPLDYGYMQRHN-UHFFFAOYSA-N

Isomeric SMILES

CCCCO

Average Molecular Weight

74.1216

Monoisotopic Molecular Weight

74.073164942

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