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559016

Sigma-Aldrich

4-Methylhexanoic acid

97%

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Synonym(s):
(±)-4-Methylhexanoic acid, 4-Ethylpentanoic acid, 4-Methylcaproic acid, 4-Methylhexanoic acid
Linear Formula:
CH3CH2CH(CH3)CH2CH2COOH
CAS Number:
1561-11-1
Molecular Weight:
130.18
EC Number:
216-336-8
MDL number:
MFCD00870848
PubChem Substance ID:
24879787
NACRES:
NA.22

Assay

97%

bp

109-112 °C/10 mmHg (lit.)

bulk density

0.921 g/mL

SMILES string

CCC(C)CCC(O)=O

InChI

1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChI key

DIVCBWJKVSFZKJ-UHFFFAOYSA-N

Pictograms

FlameCorrosion
GHS02,GHS05

Signal Word

Danger

Hazard Statements

H226 - H314

Hazard Classifications

Flam. Liq. 3 - Skin Corr. 1B

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

110.0 °F - closed cup

Flash Point(C)

43.33 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

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Márta Dregus et al.
Journal of agricultural and food chemistry, 51(24), 7086-7091 (2003-11-13)
The enantiomeric compositions of 2-methylbutanol (1), 4-methylhexanol (2), 2-methylbutanoic acid (3), and 4-methylhexanoic acid (4) present in rhubarb (Rheum rhabarbarum L.) stalks were determined. Enantiodifferentiation was achieved via multidimensional gas chromatography using heptakis(2,3,6-tri-O-ethyl)-beta-cyclodextrin as a chiral stationary phase. For all
Matthew V Gomez et al.
Toxicological sciences : an official journal of the Society of Toxicology, 179(1), 14-30 (2020-10-21)
The gut microbiome is a pivotal player in toxicological responses. We investigated the effects of maternal exposure to 3 human health-relevant toxicants (BDE-47, tetrabromobisphenol [TBBPA], and bisphenol S [BPS]) on the composition and metabolite levels (bile acids [BAs] and short-chain
J J Pitt
Journal of inherited metabolic disease, 16(2), 392-398 (1993-01-01)
The glycine conjugates of isocaproic, 4-methylhexanoic, 7-hydroxyoctanoic and 8-hydroxyoctanoic acids have been identified in the urine of children with medium-chain acyl-CoA dehydrogenase (MCAD) deficiency using gas chromatography-mass spectrometry of the trimethylsilyl derivatives. A quantitative study showed that the glycine conjugates

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