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119897-61-9 | 1-Octanol, 2,6-dimethyl-, 1-formate
CAS No: 119897-61-9 Catalog No: AG000PTW MDL No:
Product Description
Catalog Number:
AG000PTW
Chemical Name:
1-Octanol, 2,6-dimethyl-, 1-formate
CAS Number:
119897-61-9
Molecular Formula:
C11H22O2
Molecular Weight:
186.2912
IUPAC Name:
2,6-dimethyloctan-1-ol;formic acid
InChI:
InChI=1S/C10H22O.CH2O2/c1-4-9(2)6-5-7-10(3)8-11;2-1-3/h9-11H,4-8H2,1-3H3;1H,(H,2,3)
InChI Key:
VEDYJVCTOCGGTF-UHFFFAOYSA-N
SMILES:
O=COCC(CCCC(CC)C)C
Properties
Complexity:
91.2
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.173g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
204.31g/mol
Monoisotopic Mass:
204.173g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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