2-Methyl-3-hexanone - CAS 7379-12-6

Catalog:	BB034925
Product Name:	2-Methyl-3-hexanone
CAS:	7379-12-6
Synonyms:	2-methylhexan-3-one

Technical Data

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Computed Properties

IUPAC Name:	2-methylhexan-3-one
Description:	2-Methyl-3-hexanone (CAS# 7379-12-6 ) is a useful research chemical.
Molecular Weight:	114.19
Molecular Formula:	C7H14O
Canonical SMILES:	CCCC(=O)C(C)C
InChI:	InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
InChI Key:	HIGGFWFRAWSMBR-UHFFFAOYSA-N
Boiling Point:	134.3 °C at 760 mmHg
Purity:	95 %
Density:	0.825 g/cm³
Appearance:	Clear, colorless to slightly yellow liquid
Storage:	Keep tightly closed. Keep away from heat, sparks, and open flame. Store in a cool dry place.
MDL:	MFCD00009399
LogP:	2.01160

Publication Number	Title	Priority Date
CN-113269354-A	Actual recoverable reserves prediction method for oil reservoirs of different water drive types	20210508
CN-111921546-A	Surface-hydrophobically-modified ketone alkylation catalyst and preparation method and application thereof	20200730
WO-2021209393-A1	Odorant compound	20200414
WO-2021209396-A1	Compounds for providing a long-lasting odor	20200414
WO-2021209397-A1	Lily of the valley odorant	20200414

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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:	74.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.104465066
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.104465066
Rotatable Bond Count:	3
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8