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4-Methyl-4-phenylpentanoic acid

CAT: 0926-EAA40855-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-EAA40855-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4408-55-3
MDL Number
MFCD09890872
Smiles
CC (C) (CCC (=O) O) C1=CC=CC=C1
Molecular Formula
C12H16O2
Molecular Weight
192.25 g/mol
Controlled
No

Chemical Information

4-Methyl-4-phenylpentanoic acid
CAS Number4408-55-3
PubChem CID12423057
IUPAC Name4-methyl-4-phenylpentanoic acid
Molecular FormulaC12H16O2
Molecular Weight192.25
XLogP2.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity190
SMILES
CC(C)(CCC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-12(2,9-8-11(13)14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey
VXBYMGKKKVYYCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-4-phenylpentanoic acid
CAS: 4408-55-3
CID: 12423057
Formula: C12H16O2
MW: 192.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.25
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass192.115029749
Monoisotopic Mass192.115029749
Topological Polar Surface Area37.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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