Record Information
Version1.0
Creation date2015-10-09 22:33:03 UTC
Update date2017-01-19 02:36:38 UTC
FoodComEx IDPC000846
FoodDB RecordFDB012614
Chemical Information
Name1-Butanol
Description1-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 Number71-36-3
Structure
Thumb
Synonyms
SynonymSource
1-Butyl alcoholbiospider
1-Hydroxybutanebiospider
Alcohol, n-butylbiospider
Alcool butyliquebiospider
BuOHChEBI
Butan-1-olbiospider
Butanolbiospider
Butanol, 1-biospider
Butyl alcoholbiospider
Butyl hydroxidebiospider
Butyric alcoholbiospider
FEMA 2178db_source
HemostypHMDB
Methylolpropanebiospider
n-Butan-1-olbiospider
n-Butanolbiospider
N-Butyl alcoholChEBI
n-Butyl alcohol, 8CIdb_source
N-ButylalkoholChEBI
Propyl carbinolbiospider
Propylcarbinolbiospider
Propylmethanolbiospider
Chemical FormulaC4H10O
IUPAC namebutan-1-ol
InChI IdentifierInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChI KeyLRHPLDYGYMQRHN-UHFFFAOYSA-N
Isomeric SMILESCCCCO
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP0.88HANSCH,C ET AL. (1995)
Experimental Water Solubility63.2 mg/mL at 25 oCTEWARI,YB et al. (1982)
Melting PointFp -90°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 2 g
Delivery TimeNot Available
Storage Formliquid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
Glentham GK8249
MetaSci HMDB0004327
Sigma-Aldrich HMDB0004327
Toronto Research Chemicals B690045