EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

4-hydroxy-2-butanone
3-ketobutan-1-ol

Supplier Sponsors

Name:4-hydroxybutan-2-one
CAS Number: 590-90-9Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:209-693-6
FDA UNII: TCM0BJ44MF
Nikkaji Web:J24.210A
MDL:MFCD00059005
CoE Number:11103
XlogP3-AA:-0.80 (est)
Molecular Weight:88.10616000
Formula:C4 H8 O2
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
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Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 73.00 to 76.00 °C. @ 12.00 mm Hg
Boiling Point: 156.00 to 157.00 °C. @ 760.00 mm Hg
Vapor Pressure:1.053000 mmHg @ 25.00 °C. (est)
Flash Point: 192.00 °F. TCC ( 88.89 °C. )
logP (o/w): -0.739 (est)
Soluble in:
 alcohol
 water, 1e+006 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
4-Hydroxy-2-butanone 95%
Santa Cruz Biotechnology
For experimental / research use only.
4-Hydroxy-2-butanone
Sigma-Aldrich: Aldrich
For experimental / research use only.
4-Hydroxy-2-butanone 95%
sds
TCI AMERICA
For experimental / research use only.
4-Hydroxy-2-butanone >95.0%(GC)
sds
 
Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
natural substances and extractives
Recommendation for 4-hydroxy-2-butanone usage levels up to:
 not for fragrance use.
 
Recommendation for 4-hydroxy-2-butanone flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):590-90-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :111509
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
4-hydroxybutan-2-one
Chemidplus:0000590909
 
References:
 4-hydroxybutan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):111509
Pubchem (sid):134977077
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 antrodia camphorata
Search Trop Picture
 gourd wax gourd
Search Trop Picture
 pteris semipinnata
Search Trop Picture
 
Synonyms:
3-ketobutan-1-ol
3-oxo-1-butanol
4-hydroxybutan-2-one
 methylol acetone
mono-methylol acetone
 

Articles:

PubMed:Investigation of the Gas-Phase Photolysis and Temperature-Dependent OH Reaction Kinetics of 4-Hydroxy-2-butanone.
PubMed:Asymmetric reduction of 4-hydroxy-2-butanone to (R)-1,3-butanediol with absolute stereochemical selectivity by a newly isolated strain of Pichia jadinii.
PubMed:HS-SPME-GC-FID method for detection and quantification of Bacillus cereus ATCC 10702 mediated 2-acetyl-1-pyrroline.
PubMed:First experimental determination of the absolute gas-phase rate coefficient for the reaction of OH with 4-hydroxy-2-butanone (4H2B) at 294 K by vapor pressure measurements of 4H2B.
PubMed:Asymmetric synthesis of (R)-1,3-butanediol from 4-hydroxy-2-butanone by a newly isolated strain Candida krusei ZJB-09162.
PubMed:Nanotube-supported bioproduction of 4-hydroxy-2-butanone via in situ cofactor regeneration.
PubMed:Albumin-directed stereoselective reduction of 1,3-diketones and β-hydroxyketones to anti diols.
PubMed:Design and synthesis of dually branched 5'-norcarbocyclic adenosine phosphonodiester analogue as a new anti-HIV prodrug.
PubMed:Engineering of glycerol dehydrogenase for improved activity towards 1, 3-butanediol.
PubMed:Continuous production of chiral 1,3-butanediol using immobilized biocatalysts in a packed bed reactor: promising biocatalysis method with an asymmetric hydrogen-transfer bioreduction.
PubMed:Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules.
PubMed:Enhancing the synthetic utility of aldolase antibody 38C2.
PubMed:Calculation of absolute protein-ligand binding affinity using path and endpoint approaches.
PubMed:FTIR kinetic, product, and modeling study of the OH-initiated oxidation of 1-butanol in air.
PubMed:Determination of alpha- and beta-hydroxycarbonyls and dicarbonyls in snow and rain samples by GC/FID and GC/MS employing benzyl hydroxyl oxime derivatization
PubMed:Cloning and expression in Escherichia coli of a gene coding for a secondary alcohol dehydrogenase from Candida parapsilosis.
PubMed:Purification and characterization of (S)-1,3-butanediol dehydrogenase from Candida parapsilosis.
PubMed:Microbial Production of Optically Active 1,3-Butanediol from 4-Hydroxy-2-butanone.
PubMed:The disposition of clavulanic acid in man.
PubMed:High-performance liquid chromatographic assay of clavulanate in human plasma and urine by fluorimetric detection.
PubMed:Absorption, metabolism and excretion studies on clavulanic acid in the rat and dog.
PubMed:4-Hydroxy-2-butanone Thiosemicarbazone, a Potential Anticancer Agent.
 
Notes:
None found
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