Methyl trans-2-methyl-2-pentenoate - CAS 1567-14-2

Catalog:	BB011251
Product Name:	Methyl trans-2-methyl-2-pentenoate
CAS:	1567-14-2
Synonyms:	methyl (E)-2-methylpent-2-enoate

Technical Data

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Computed Properties

IUPAC Name:	methyl (E)-2-methylpent-2-enoate
Description:	Methyl trans-2-methyl-2-pentenoate (CAS# 1567-14-2) is an substituent in the synthesis of analogs of Valproic Acid.
Molecular Weight:	128.17
Molecular Formula:	C7H12O2
Canonical SMILES:	CCC=C(C)C(=O)OC
InChI:	InChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h5H,4H2,1-3H3/b6-5+
InChI Key:	SRORRGMOEUTSDV-AATRIKPKSA-N
Boiling Point:	46-47 ℃ / 15 mmHg (lit.)
Density:	0.92 g/mL at 25℃(lit.)
MDL:	MFCD00075270
LogP:	1.51570

Publication Number	Title	Priority Date
EP-3901125-A1	Processes for preparing 2-isopropenyl-5-methyl-4-hexenoic acid, 2-isopropenyl-5-methyl-4-hexen-1-ol, and a carboxylate ester thereof	20200421
US-2021323902-A1	Processes for preparing 2-isopropenyl-5-methyl-4-hexenoic acid, 2-isopropenyl-5-methyl-4-hexen-1-ol, and a carboxylate ester thereof	20200421
WO-2021119137-A1	Material sciences applications for an oral appliance for delivery of a medicament	20191211
WO-2020254916-A1	Compositions and foam compositions containing composite particles, articles, composite particles, and methods	20190618
WO-2020212862-A1	Sanitary material and winding tape	20190419

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	128.083729621
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7