Valproic acid

CAT: 0926-FV30281-01Size: 0.5 KgDry Ice: NoHazardous: No

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CAT#:0926-FV30281-01Size:0.5 Kg

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CAS Number

99-66-1

MDL Number

MFCD00002672

Smiles

CCCC (CCC) C (=O) O

Molecular Formula

C8H16O2

Molecular Weight

144.21 g/mol

Controlled

Chemical Information

Valproic Acid

Valproate (Valproic acid) can cause developmental toxicity according to an independent committee of scientific and health experts.

CAS Number	99-66-1
PubChem CID	3121
IUPAC Name	2-propylpentanoic acid
Molecular Formula	C8H16O2
Molecular Weight	144.21
XLogP	2.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	10
Formal Charge	0
Complexity	93

SMILES

CCCC(CCC)C(=O)O

InChI

InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChIKey

NIJJYAXOARWZEE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99-66-1

CID: 3121

Formula: C8H16O2

MW: 144.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.21
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	144.115029749
Monoisotopic Mass	144.115029749
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	93.4
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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