Methyl 4-pentenoate - CAS 818-57-5

Catalog:	BB036711
Product Name:	Methyl 4-pentenoate
CAS:	818-57-5
Synonyms:	methyl pent-4-enoate

Technical Data

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Computed Properties

IUPAC Name:	methyl pent-4-enoate
Description:	Methyl 4-pentenoate (CAS# 818-57-5) is used in the preparation of 2,4-dienoates.
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	COC(=O)CCC=C
InChI:	InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h3H,1,4-5H2,2H3
InChI Key:	SHCSFZHSNSGTOP-UHFFFAOYSA-N
Boiling Point:	96.2 °C at 760 mmHg
Density:	0.904 g/cm³
Solubility:	3649 mg/L at 25 °C (est)
Appearance:	Colourless liquid
MDL:	MFCD03990590
LogP:	1.12560

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GHS Hazard Statement:	H226 (97.44%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	86.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.068079557
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.068079557
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2