Basic information
- CAS
39265-95-7- Standard SMILES
COC(=O)CC(C(C)=O)C(C)=O- InChIKey
ROMFKYHOMHRLEL-UHFFFAOYSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.07355886
Names & identifiers
- Preferred name
- Methyl 3-acetyl-4-oxopentanoate
- IUPAC
- methyl 3-acetyl-4-oxopentanoate
- English name
- Methyl 3,3-diacetylpropanoate
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
Methyl 3-acetyl-4-oxopentanoate39265-95-7DTXSID80466822RefChem:354790DTXCID70417641METHYL 3,3-DIACETYLPROPANOATE3-acetyl-4-oxopentanoic acid methyl esterMethyl3-acetyl-4-oxopentanoateSCHEMBL9125907ROMFKYHOMHRLEL-UHFFFAOYSA-Ng-methoxycarbonylmeth-ylacetylacetonePBA26595
Show more names
MFCD06656250AKOS0062283183,3-diacetyl-propionic acid methylesterDB-050550CS-0307898EN300-100048Pentanoic acid, 3-acetyl-4-oxo-, methyl ester
Database identifiers
- CAS
39265-95-7- PubChem CID
- 11469331
- DTXSID
DTXSID80466822- EC Number
- 989-645-5
- Nikkaji
- J89.279C
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 41 · 41-43 °C
- Boiling point
- 270 °C · 270 °C
- Density
- 1.085 · 1.085
- Flash point
- 116 °C · 116 °C
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers6 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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