2,3-Dimethyl-hexanoic Acid - CAS 41065-92-3

Catalog:	BB063032
Product Name:	2,3-Dimethyl-hexanoic Acid
CAS:	41065-92-3
Synonyms:	2,3-dimethylhexanoic acid; 2,3-dimethyl-hexanoic acid; Hexanoic acid, 2,3-dimethyl-

Technical Data

IUPAC Name:	2,3-dimethylhexanoic acid
Description:	2,3-Dimethyl-hexanoic Acid is an intermediate used to prepare Mono-2,3-dimethylhexyl Phthalate (M539400), a metabolite of Dibutyl phthalate (DBP) (D429495), which is widely used in consumer products.
Molecular Weight:	144.21
Molecular Formula:	C8H16O2
Canonical SMILES:	CCCC(C)C(C)C(=O)O
InChI:	InChI=1S/C8H16O2/c1-4-5-6(2)7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChI Key:	OXMSPSXLDBKPIX-UHFFFAOYSA-N
Solubility:	Chloroform, Methanol
Appearance:	Clear Colourless Oil
Storage:	4°C
References:	Silva, M., et al. Arch. Toxicol., 77, 561 (2003), Silva, M., et al. Toxicology, 210, 123 (2005), Silva, M., et al. J. Anal. Toxicol., 29, 819, (2005).

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.115029749
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	144.115029749
Rotatable Bond Count:	4
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7