Isovaleric acid

CAT: 0127-BUP17097-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17097-02Size:500 mg

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CAS Number

503-74-2

Synonyms

3-Methylbutyric acid, Isopentanoic acid, ß-methylbutyric acid, 3-Methylbutanoic acid, Delphinic acid

Purity

=95%

Smiles

CC(C)CC(O)=O

Chemical Information

Isovaleric Acid

Isovaleric acid is a C5, branched-chain saturated fatty acid. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate.

CAS Number	503-74-2
PubChem CID	10430
IUPAC Name	3-methylbutanoic acid
Molecular Formula	C5H10O2
Molecular Weight	102.13
XLogP	1.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	66

SMILES

CC(C)CC(=O)O

InChI

InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey

GWYFCOCPABKNJV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 503-74-2

CID: 10430

Formula: C5H10O2

MW: 102.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	102.13
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	102.068079557
Monoisotopic Mass	102.068079557
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	66.5
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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Catalog	Name
452765-01	Isovaleric acid
HY-W012980S3-01	Isovaleric acid-d7
HY-W012980S1-01	Isovaleric acid-13C
HY-W012980S4	Isovaleric acid-13C2
TRC-I917572-500MG	Isovaleric Acid-d9
S-2332	Isovaleric acid - 1ML
I11280	Isovaleric Acid 35%
HY-W012980S2-01	Isovaleric acid-d2
HY-W012980R-01	Isovaleric acid (Standard)
TRC-I917565-50G	Isovaleric Acid Methyl Ester

Isovaleric acid

Chemical Information

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