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3-Ethyl-α-propylbenzenemethanol

CAT: 0127-OR1093415-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1093415-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
676133-25-8
MDL Number
MFCD11521101
Purity
95%
Smiles
C (CCC) (O) c1cc (CC) ccc1

Chemical Information

1-(3-Ethylphenyl)-1-butanol
CAS Number676133-25-8
PubChem CID22486884
IUPAC Name1-(3-ethylphenyl)butan-1-ol
Molecular FormulaC12H18O
Molecular Weight178.27
XLogP3.1
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity133
SMILES
CCCC(C1=CC=CC(=C1)CC)O
InChI
InChI=1S/C12H18O/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h5,7-9,12-13H,3-4,6H2,1-2H3
InChIKey
OTIPMEUWAAWQAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Ethylphenyl)-1-butanol
CAS: 676133-25-8
CID: 22486884
Formula: C12H18O
MW: 178.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.27
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass178.135765193
Monoisotopic Mass178.135765193
Topological Polar Surface Area20.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity133
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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