Methyl 5-oxohexanoate

HCID 84129CAS 13984-50-4

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Basic information

Standard SMILES: COC(=O)CCCC(C)=O
InChIKey: AVVPOKSKJSJVIX-UHFFFAOYSA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: Methyl 5-oxohexanoate
IUPAC: methyl 5-oxohexanoate
English name: methyl 5-oxohexanoate
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

Methyl 5-oxohexanoate13984-50-4Hexanoic acid, 5-oxo-, methyl esterMethyl 4-acetylbutyrate5-Oxohexanoic acid methyl esterEINECS 237-775-1DTXSID1065687Methyl ester of 5-oxohexanoic acid5-OXOCAPROIC ACID METHYU ESTERRefChem:157703DTXCID9034529237-775-1

Show more names

Methyl Acetobutyrate5-Oxohexanoic acid methyl5-Oxocaproic acid methyl ester5-Ketocaproic acid methyl ester5-ketohexanoic acid methyl ester

AVVPOKSKJSJVIX-UHFFFAOYSA-NInChI=1/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2HMFCD00038507methyl 5-oxocaproateMethyl5-oxohexanoatemethyl 5-oxo-hexanoatemethyl-4-acetylbutyrate5-carbomethoxy-2-pentanal

Database identifiers

CAS: 13984-50-4
PubChem CID: 84129
DTXSID: DTXSID1065687
EC Number: 237-775-1
Nikkaji: J45.104E

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 100 · 100-101 °C(Press: 11 Torr)
Density: 0.996 · 0.996±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: liquid
color: Colourless to light yellow
LogP: 0.279 · 0.279 (est)
EPA Substance Registry System: 5 · Hexanoic acid, 5-oxo-, methyl ester (13984-50-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
TSCA: TSCA listed
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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 CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362