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1573-28-0 | 3-Heptanol, 3,6-dimethyl-
CAS No: 1573-28-0 Catalog No: AG001PD9 MDL No:MFCD00021828
Product Description
Catalog Number:
AG001PD9
Chemical Name:
3-Heptanol, 3,6-dimethyl-
CAS Number:
1573-28-0
Molecular Formula:
C9H20O
Molecular Weight:
144.2545
MDL Number:
MFCD00021828
IUPAC Name:
3,6-dimethylheptan-3-ol
InChI:
InChI=1S/C9H20O/c1-5-9(4,10)7-6-8(2)3/h8,10H,5-7H2,1-4H3
InChI Key:
HVPGGLNDHUWMLS-UHFFFAOYSA-N
SMILES:
CCC(CCC(C)C)(O)C
Properties
Complexity:
88.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
144.151g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
144.258g/mol
Monoisotopic Mass:
144.151g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| A novel metabolic pathway for degradation of 4-nonylphenol environmental contaminants by Sphingomonas xenophaga Bayram: ipso-hydroxylation and intramolecular rearrangement. | The Journal of biological chemistry 20050422 |
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