6-Methylheptanal - CAS 63885-09-6

Catalog:	BB059646
Product Name:	6-Methylheptanal
CAS:	63885-09-6
Synonyms:	Isocaprylic Aldehyde

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	6-methylheptanal
Description:	An intermediate in the synthesis of Butanolide isolated from a marine actinomycete.
Molecular Weight:	128.21
Molecular Formula:	C8H16O
Canonical SMILES:	CC(C)CCCCC=O
InChI:	InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3
InChI Key:	LCEHKIHBHIJPCD-UHFFFAOYSA-N
Density:	0.806-0.816
Solubility:	Practically insoluble to insoluble in water; soluble (in ethanol)
Appearance:	Clear colourless liquid; citrusy green aroma
References:	Pathirana, C., et al. Tetrahedr. Lett., 32, 7001 (1991),.
Refractive Index:	1.411-1.416

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GHS Hazard Statement:	H226 (34.76%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	67
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.12011513
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.12011513
Rotatable Bond Count:	5
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6