3-N-Butylphthalide

CAT: 0127-OR1011053-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1011053-01Size:250 mg

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CAS Number

6066-49-5

MDL Number

MFCD24675945

Purity

98%

Smiles

CCCCC1OC(=O)c2ccccc12

Chemical Information

Butylphthalide

Butylphthalide is a member of benzofurans.

CAS Number	6066-49-5
PubChem CID	61361
IUPAC Name	3-butyl-3H-2-benzofuran-1-one
Molecular Formula	C12H14O2
Molecular Weight	190.24
XLogP	2.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	212

SMILES

CCCCC1C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChIKey

HJXMNVQARNZTEE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6066-49-5

CID: 61361

Formula: C12H14O2

MW: 190.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.24
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	190.099379685
Monoisotopic Mass	190.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	212
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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