Basic information
- CAS
1575-57-1- Standard SMILES
CCC(=O)COC(C)=O- InChIKey
LHGWJCBYBIICPP-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Overview
1-Acetoxy-2-butanone has been reported in Coffea arabica with data available.
Names & identifiers
- Preferred name
- 1-Acetoxy-2-butanone
- IUPAC
- 2-oxobutyl acetate
- English name
- 2-oxobutyl acetate
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
1575-57-11-Acetoxy-2-butanone1-Hydroxy-2-butanone acetate2-Butanone, 1-(acetyloxy)-2-BUTANONE, 1-HYDROXY-, ACETATE1-(Acetyloxy)-2-butanoneNSC 84222BRN 17550499ZR62CUM43NSC-84222DTXSID001662714-02-00-00297 (Beilstein Handbook Reference)
Show more names
RefChem:428952DTXCID90887622-Butanone, 1-(acetyloxy)-(9CI)605-102-42-Oxobutyl acetateMFCD00027021acetic acid 2-oxobutyl ester1-Acetoxy-butan-2-one
Database identifiers
- CAS
1575-57-1- PubChem CID
- 15302
- DTXSID
DTXSID00166271- UNII
- 9ZR62CUM43
- EC Number
- 605-102-4
- Nikkaji
- J40.568J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 117
Physicochemical properties
- Boiling point
- 80 · 80-81 °C(Press: 14 Torr)
- Density
- 1.015 · 1.015
- LogP
- 0.213 · 0.213 (est)
- FDA UNII
- 9 ZR62CUM43 · 9ZR62CUM43
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers2 total
武汉艾瑞尔化学科技有限公司18986259541 18986259541 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Related reactions
2 records
Compound notes
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