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3-Methylheptan-4-ol

CAT: 0127-OR1006301Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1006301Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1838-73-9
Purity
95%
Smiles
CCCC(C(C)CC)O

Chemical Information

3-Methylheptan-4-ol
CAS Number1838-73-9
PubChem CID102700
IUPAC Name3-methylheptan-4-ol
Molecular FormulaC8H18O
Molecular Weight130.23
XLogP2.5
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity61
SMILES
CCCC(C(C)CC)O
InChI
InChI=1S/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3
InChIKey
JMRDKKYZLXDPLN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylheptan-4-ol
CAS: 1838-73-9
CID: 102700
Formula: C8H18O
MW: 130.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.23
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass130.135765193
Monoisotopic Mass130.135765193
Topological Polar Surface Area20.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity61.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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