CAS 18835-02-4 Ethyl 3-acetyl-4-oxopentanoate (HCID 87820)

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Basic information

CAS: 18835-02-4
Standard SMILES: CCOC(=O)CC(C(C)=O)C(C)=O
InChIKey: NKGFIBABDQHCHZ-UHFFFAOYSA-N
Molecular formula: C9H14O4
Average molar mass: 186.2 g/mol
Monoisotopic mass: 186.08920893

Names & identifiers

Preferred name: Ethyl 3-acetyl-4-oxopentanoate
IUPAC: ethyl 3-acetyl-4-oxopentanoate
English name: ethyl 3-acetyl-4-oxo-pentanoate
Molecular formula: C9H14O4
Molecular weight: 186.21

Names & synonyms

Ethyl 3-acetyl-4-oxopentanoate18835-02-4Pentanoic acid, 3-acetyl-4-oxo-, ethyl esterEthyl 3-acetyllevulinateDTXSID50448633-acetyl-4-oxopentanoic acid ethyl esterUNII-4GJG1YUM534GJG1YUM53J82.803CDTXCID3024863ETHYL .BETA.',.BETA.-DIACETYLPROPIONATELEVULINIC ACID, 3-ACETYL-, ETHYL ESTER

Show more names

3-ethylacyl-4-oxypentanoic acidethyl ester

RefChem:138674ETHYL BETA',BETA-DIACETYLPROPIONATENKGFIBABDQHCHZ-UHFFFAOYSA-Nethyl 3-acetyl-4-oxo-pentanoateMFCD063843073-acetyl-4-oxo-pentanoic acid ethyl esterethyl3-acetyl-4-oxopentanoateethyl 3-acetyl-4-oxo-valerate

Database identifiers

CAS: 18835-02-4
PubChem CID: 87820
DTXSID: DTXSID5044863
ChEMBL: CHEMBL3560165
UNII: 4GJG1YUM53
EC Number: 688-128-9
Nikkaji: J82.803C

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 206

Physicochemical properties

Boiling point: 165 ℃ · 165℃ (53 Torr)
Density: 1.062 · 1.062±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 9.48 · 9.48±0.59(Predicted)
LogP: 1.32 · 1.320 (est)
FDA UNII: 4 GJG1YUM53 · 4GJG1YUM53
EPA Substance Registry System: 3 · Ethyl 3-acetyllevulinate (18835-02-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.