2-Methyl-3-heptanone - CAS 13019-20-0

Catalog:	BB007058
Product Name:	2-Methyl-3-heptanone
CAS:	13019-20-0
Synonyms:	2-methylheptan-3-one

Technical Data

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Computed Properties

IUPAC Name:	2-methylheptan-3-one
Description:	2-Methyl-3-heptanone (CAS# 13019-20-0) is a useful research chemical.
Molecular Weight:	128.21
Molecular Formula:	C8H16O
Canonical SMILES:	CCCCC(=O)C(C)C
InChI:	InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
InChI Key:	XYYMFUCZDNNGFS-UHFFFAOYSA-N
Boiling Point:	158-160 °C (lit.)
Purity:	95 %
Density:	0.816 g/mL at 25 °C (lit.)
Solubility:	insoluble in water; soluble in fats
Appearance:	Colorless to light yellow liquid
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00009481
LogP:	2.40170

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Related Functional Groups

Carbonyl Compounds

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[959574-98-2]
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[70199-62-1]
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[55441-25-3]
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[91552-11-3]
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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	84.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.120115130
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.120115130
Rotatable Bond Count:	4
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4