4-Methylcaprylic acid

CAS	54947-74-9
Structure
IUPAC Name	4-Methyloctanoic acid
Molecular Weight	158.24
Canonical SMILES	CCCCC(C)CCC(=O)O
InChI	InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChI Key	LEGGANXCVQPIAI-UHFFFAOYSA-N
Boiling Point	149 °C
Melting Point	-29.5 °C
Flash Point	>230 °F
Purity	98%+
Density	0.91 g/mL at 25 °C(lit.)
Exact Mass	158.130679813
Monoisotopic Mass	158.130679813
Physical State	Liquid
Refractive Index	n20/D 1.433(lit.)
Storage Conditions	Dry place,Room Temperature
Topological Polar Surface Area	37.3 Ų