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4-Methyl-2-octyn-4-ol

CAT: 0127-OR1057861-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1057861-01Size:100 mg
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CAS Number
74514-59-3
MDL Number
MFCD00041579
Purity
97%
Smiles
CC#CC(O)(C)CCCC

Chemical Information

4-Methyl-2-octyn-4-ol
CAS Number74514-59-3
PubChem CID144663
IUPAC Name4-methyloct-2-yn-4-ol
Molecular FormulaC9H16O
Molecular Weight140.22
XLogP2.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity149
SMILES
CCCCC(C)(C#CC)O
InChI
InChI=1S/C9H16O/c1-4-6-8-9(3,10)7-5-2/h10H,4,6,8H2,1-3H3
InChIKey
HWVNLGPDLREHJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-2-octyn-4-ol
CAS: 74514-59-3
CID: 144663
Formula: C9H16O
MW: 140.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.22
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass140.120115130
Monoisotopic Mass140.120115130
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity149
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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