2-Methyl-1,5-hexadiene - CAS 4049-81-4

Catalog:	BB024531
Product Name:	2-Methyl-1,5-hexadiene
CAS:	4049-81-4
Synonyms:	1,5-Hexadiene, 2-methyl-; 2-Methyldiallyl; 5-Methyldiallyl; NSC 66540

Technical Data

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Computed Properties

IUPAC Name:	2-methylhexa-1,5-diene
Molecular Weight:	96.17
Molecular Formula:	C7H12
Canonical SMILES:	CC(=C)CCC=C
InChI:	InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
InChI Key:	SLQMKNPIYMOEGB-UHFFFAOYSA-N
Boiling Point:	88.1°C
Melting Point:	-128.8°C
Purity:	≥95%
Density:	0.723 g/cm3 at 25°C
Appearance:	Colorless to Almost Colorless Clear Liquid
Storage:	Store at RT
LogP:	2.52870

Publication Number	Title	Priority Date
KR-102312115-B1	Paint composition for coating a road having eco-friendly non-slip property with excellent elongation characteristics and the method for producing the same	20200414
WO-2021206072-A1	Resin composition, and film and multilayer structure body using same	20200410
WO-2021196107-A1	Separation sheet and use thereof for providing waterproofed structures	20200402
JP-2021155662-A	Rubber composition	20200330
JP-2021155595-A	Biaxially stretched film	20200327

PMID	Publication Date	Title	Journal
18350181	20080407	Structure-activity relationship (SAR) for the gas-phase ozonolysis of aliphatic alkenes and dialkenes	Physical chemistry chemical physics : PCCP
16376922	20060515	Dechlorination of beta-methylallyl chloride by electrogenerated [Co(I)(bipyridine)3]+: an electrochemical study in the presence of cationic surfactants	Journal of colloid and interface science

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	70.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.093900383
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	96.093900383
Rotatable Bond Count:	3
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1