Basic information
- CAS
36960-22-2- Standard SMILES
CC(C)C(=O)CO- InChIKey
NBEGXSQMVJTIAR-UHFFFAOYSA-N- Molecular formula
- C5H10O2
- Average molar mass
- 102.13 g/mol
- Monoisotopic mass
- 102.06807956
Overview
1-hydroxy-3-methylbutan-2-one is a primary alpha-hydroxy ketone that is 3-methylbutane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It is functionally related to a butan-2-one and a 3-methylbutane-1,2-diol.
Names & identifiers
- Preferred name
- 1-Hydroxy-3-methyl-2-butanone
- IUPAC
- 1-hydroxy-3-methylbutan-2-one
- English name
- 1-hydroxy-3-methyl-butan-2-one
- Molecular formula
- C5H10O2
- Molecular weight
- 102.13
Names & synonyms
36960-22-21-HYDROXY-3-METHYL-2-BUTANONE2-Butanone, 1-hydroxy-3-methyl-DTXSID80190458RefChem:75984DTXCID90112949NBEGXSQMVJTIAR-UHFFFAOYSA-N1-hydroxy-3-methylbutan-2-one1-HYDROXY-3-METHYL-BUTAN-2-ONEMFCD18968789SCHEMBL800918SCHEMBL4184469
Show more names
SCHEMBL27531077CHEBI:195497AKOS016355156NS-01002DB-259714EN300-157803
Database identifiers
- CAS
36960-22-2- PubChem CID
- 37590
- DTXSID
DTXSID80190458- ChEBI
CHEBI:195497- EC Number
- 842-345-7
- Nikkaji
- J95.396B
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 66.5
Physicochemical properties
- Boiling point
- 64 · 64-66 °C(Press: 24 Torr)
- Density
- 0.962 · 0.962±0.06 g/cm3(Predicted)
- pka
- 12.78 · 12.78±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 315 · H315-H226-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H315-H226-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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