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Mono-2-hydroxybutyl Phthalate

CAT: 0024-sc-484462Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-484462Size:100 mg
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CAS Number
856985-72-3

Chemical Information

Mono-2-hydroxybutyl Phthalate
CAS Number856985-72-3
PubChem CID67060212
IUPAC Name2-(2-hydroxybutoxycarbonyl)benzoic acid
Molecular FormulaC12H14O5
Molecular Weight238.24
XLogP1.4
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity276
SMILES
CCC(COC(=O)C1=CC=CC=C1C(=O)O)O
InChI
InChI=1S/C12H14O5/c1-2-8(13)7-17-12(16)10-6-4-3-5-9(10)11(14)15/h3-6,8,13H,2,7H2,1H3,(H,14,15)
InChIKey
ZJRDYUFNRHQEMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mono-2-hydroxybutyl Phthalate
CAS: 856985-72-3
CID: 67060212
Formula: C12H14O5
MW: 238.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.24
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass238.08412354
Monoisotopic Mass238.08412354
Topological Polar Surface Area83.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity276
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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