CAS 18217-12-4 | 2-Heptanone, 5-methyl- | CAS Number 18217-12-4

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18217-12-4 | 2-Heptanone, 5-methyl-

CAS No: 18217-12-4 Catalog No: AG0023G3 MDL No:MFCD00048661

Product Description

Catalog Number:

AG0023G3

Chemical Name:

2-Heptanone, 5-methyl-

CAS Number:

18217-12-4

Molecular Formula:

C8H16O

Molecular Weight:

128.2120

MDL Number:

MFCD00048661

IUPAC Name:

5-methylheptan-2-one

InChI:

InChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3

InChI Key:

WYDAUGNQLUXTFB-UHFFFAOYSA-N

SMILES:

CCC(CCC(=O)C)C

Properties

Complexity:

86.6

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

128.12g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

128.215g/mol

Monoisotopic Mass:

128.12g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
Associations between phthalate metabolite urinary concentrations and body size measures in New York City children.	Environmental research 20120101
Di-(2-ethylhexyl) phthalate and autism spectrum disorders.	ASN neuro 20120101
Exposure to bisphenol A and other phenols in neonatal intensive care unit premature infants.	Environmental health perspectives 20090401
Use of di(2-ethylhexyl) phthalate-containing medical products and urinary levels of mono(2-ethylhexyl) phthalate in neonatal intensive care unit infants.	Environmental health perspectives 20050901