2-Methylhexanoic acid - CAS 4536-23-6

Catalog:	BB025845
Product Name:	2-Methylhexanoic acid
CAS:	4536-23-6
Synonyms:	2-methylhexanoic acid

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2-methylhexanoic acid
Description:	2-Methylhexanoic acid (CAS# 4536-23-6) is a useful research chemical.
Molecular Weight:	130.18
Molecular Formula:	C7H14O2
Canonical SMILES:	CCCCC(C)C(=O)O
InChI:	InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChI Key:	CVKMFSAVYPAZTQ-UHFFFAOYSA-N
Boiling Point:	215.45 °C (EPI 4.0)
Purity:	99.0 %
Density:	0.916 g/cm³
Solubility:	Soluble in n water, alcohol, ether, etc.
Appearance:	Colorless liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
MDL:	MFCD00002674
LogP:	1.89730
Refractive Index:	1.416 : 1.423 at 20 deg C

Publication Number	Title	Priority Date
US-2021189444-A1	Method of purifying cannabinoids from yeast fermentation broth	20191220
WO-2021127171-A1	Compositions of hfo-1234yf and r-161 and systems for using the compositions	20191218
EP-3839025-A1	Cleaning product	20191217
EP-3839028-A1	Cleaning product	20191217
US-2021179971-A1	Cleaning product	20191217

PMID	Publication Date	Title	Journal
22413143	20120315	Aroma characterization of tangerine hybrids by gas-chromatography-olfactometry and sensory evaluation	Journal of the science of food and agriculture
21876211	20120101	The antiepileptic drug valproic acid and other medium-chain fatty acids acutely reduce phosphoinositide levels independently of inositol in Dictyostelium	Disease models & mechanisms
22479594	20120101	Olfactory sensitivity and odor structure-activity relationships for aliphatic carboxylic acids in CD-1 mice	PloS one
22837701	20120101	Aroma volatile compounds from two fresh pineapple varieties in China	International journal of molecular sciences
22093681	20111101	Divergence in wine characteristics produced by wild and domesticated strains of Saccharomyces cerevisiae	FEMS yeast research

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]
Undecanoyl chloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

GHS Hazard Statement:	H315 (90.09%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P337+P313, and P362
Signal Word:	Danger

Complexity:	88.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.099379685
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	130.099379685
Rotatable Bond Count:	4
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3