CAS 6026-86-4 Pentanoic acid, 5-oxo-, methyl ester (HCID 554053)

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Basic information

CAS: 6026-86-4
Standard SMILES: COC(=O)CCCC=O
InChIKey: YBTZROCKNUIONO-UHFFFAOYSA-N
Molecular formula: C6H10O3
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.06299418

Names & identifiers

Preferred name: Pentanoic acid, 5-oxo-, methyl ester
IUPAC: methyl 5-oxopentanoate
English name: methyl 5-oxopentanoate
Molecular formula: C6H10O3
Molecular weight: 130.14

Names & synonyms

Methyl 5-oxopentanoate6026-86-4Pentanoic acid, 5-oxo-, methyl esterMethyl 4-formylbutanoateDTXSID00209011RefChem:860002DTXCID20131502860-397-95-OXO-PENTANOIC ACID METHYL ESTERMFCD09833062Methyl 5-oxovaleratemethyl 4-formylbutyrate

Show more names

4-Methoxycarbonylbutanalmethyl 5-oxo-pentanoatemethyl 4-formyl butyrateMethyl 5-oxopentanoate #SCHEMBL39539SCHEMBL893425orb3177023AKOS006327487

Database identifiers

CAS: 6026-86-4
PubChem CID: 554053
DTXSID: DTXSID00209011
EC Number: 860-397-9
Nikkaji: J431.529D

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: 9
Formal charge: 0
Complexity: 98

Physicochemical properties

Melting point: 200 · 200-201 °C (decomp)
Boiling point: 100 · 100-103 °C(Press: 23 Torr)
Density: 1.069 g/cm3 · 1.069 g/cm3(Temp: 25 °C)
storage temp.: -20 °C, · -20°C, stored under nitrogen
Appearance: Colorless to light yellow Liquid
LogP: 0.33 · 0.330 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501

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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H227-H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501