Basic information
- CAS
10150-87-5- Standard SMILES
CC(=O)CCOC(C)=O- InChIKey
NWCYECXHIYEBJE-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Overview
3-oxobutyl acetate is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It is functionally related to a butyl acetate.
Names & identifiers
- Preferred name
- 4-(Acetyloxy)-2-butanone
- IUPAC
- 3-oxobutyl acetate
- English name
- 4-Acetoxy-2-butanone tech. 90
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
10150-87-52-Butanone, 4-(acetyloxy)-4-Acetoxy-2-butanone4-(acetyloxy)-2-Butanone5MV6V71NO6NSC-78935DTXSID90143970RefChem:517299DTXCID9066461620-826-03-Oxobutyl acetate1-Acetoxybutan-3-one
Show more names
2-BUTANONE,4-(ACETYLOXY)4-Hydroxy-2-butanone acetate4-ACETOXY-2-BUTANONE TECH. 90%
2-Butanone, 4-hydroxy-, acetateMFCD00010230CH3C(O)OCH2CH2C(O)CH34-ACETOXY-2-BUTANONE TECH. 90Acetylathylacetat3-OxobutylacetateNSC789354-ACETOXY-2-BUTANONE TECH. 90
Database identifiers
- CAS
10150-87-5- PubChem CID
- 139100
- DTXSID
DTXSID90143970- ChEBI
CHEBI:87390- UNII
- 5MV6V71NO6
- EC Number
- 620-826-0
- Nikkaji
- J108.730D
Properties
Computed structural properties
- XLogP
- -0.2
- 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
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Boiling point
- 93 · 93-95 °C/20 mmHg(lit.)
- Density
- 1.042 g/mL · 1.042 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.422(lit.)
- Flash point
- 76 °C · 76 °C
- storage temp.
- 2 · 2-8°C
- LogP
- -0.002 · -0.002 (est)
- FDA UNII
- 5 MV6V71NO6 · 5MV6V71NO6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers19 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海科斯克尔医药科技有限公司00000000 15021108835 · [email protected]
ChemeGen 中国18818260767 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
山东领海生物科技有限公司15092083467 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
迈奇化学股份有限公司15660870300 15737400781 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
5 records
Compound notes
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