2,2-Dimethyl-3-pentanone - CAS 564-04-5

Catalog:	BB029350
Product Name:	2,2-Dimethyl-3-pentanone
CAS:	564-04-5
Synonyms:	2,2-dimethyl-3-pentanone; 2,2-dimethylpentan-3-one

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Computed Properties

IUPAC Name:	2,2-dimethylpentan-3-one
Description:	2,2-Dimethyl-3-pentanone (CAS# 564-04-5) is a useful research chemical.
Molecular Weight:	114.19
Molecular Formula:	C7H14O
Canonical SMILES:	CCC(=O)C(C)(C)C
InChI:	InChI=1S/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3
InChI Key:	VLNUTKMHYLQCQB-UHFFFAOYSA-N
Boiling Point:	128.1 °C at 760 mmHg
Density:	0.808 g/cm³
LogP:	2.01160

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PMID	Publication Date	Title	Journal
15281945	20040101	Degradation of isooctane by Mycobacterium austroafricanum IFP 2173: growth and catabolic pathway	Journal of applied microbiology

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GHS Hazard Statement:	H319 (97.44%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	87.1
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:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8