Methyl 5-Oxohexanoate - CAS 13984-50-4

Catalog:	BB008985
Product Name:	Methyl 5-Oxohexanoate
CAS:	13984-50-4
Synonyms:	5-oxohexanoic acid methyl ester; methyl 5-oxohexanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-oxohexanoate
Description:	Methyl 5-Oxohexanoate (CAS# 13984-50-4) is a useful research chemical compound.
Molecular Weight:	144.17
Molecular Formula:	C7H12O3
Canonical SMILES:	CC(=O)CCCC(=O)OC
InChI:	InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
InChI Key:	AVVPOKSKJSJVIX-UHFFFAOYSA-N
Boiling Point:	202.2 °C at 760 mmHg
Density:	0.996 g/cm³
LogP:	0.91870

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GHS Hazard Statement:	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]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.078644241
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	144.078644241
Rotatable Bond Count:	5
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2