Isobutyric Acid

CAT: 0203-06429-85Size: 500 mLDry Ice: NoHazardous: Yes

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CAT#:0203-06429-85Size:500 mL

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CAS Number

79-31-2

Storage Conditions

Room temperature

Chemical Information

Isobutyric Acid

Isobutyric acid is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a fatty acid 4:0, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isobutyrate.

CAS Number	79-31-2
PubChem CID	6590
IUPAC Name	2-methylpropanoic acid
Molecular Formula	C4H8O2
Molecular Weight	88.11
XLogP	0.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	56

SMILES

CC(C)C(=O)O

InChI

InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

InChIKey

KQNPFQTWMSNSAP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79-31-2

CID: 6590

Formula: C4H8O2

MW: 88.11

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	88.11
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	88.052429494
Monoisotopic Mass	88.052429494
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	56.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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I06450-01	Isobutyric acid 99%
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OR937703-01	Isobutyric acid potassium salt
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Isobutyric Acid

Chemical Information

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