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1331-40-4 | Pentanol, 2,2,4-trimethyl- (8CI,9CI)
CAS No: 1331-40-4 Catalog No: AG00149G MDL No:
Product Description
Catalog Number:
AG00149G
Chemical Name:
Pentanol, 2,2,4-trimethyl- (8CI,9CI)
CAS Number:
1331-40-4
Molecular Formula:
C8H18O
Molecular Weight:
130.2279
IUPAC Name:
2,2,4-trimethylpentan-1-ol
InChI:
InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
InChI Key:
CWPPDTVYIJETDF-UHFFFAOYSA-N
SMILES:
OCC(CC(C)C)(C)C
EC Number:
204-628-8
UNII:
IX60R7GK8R
NSC Number:
35410
Properties
Complexity:
74.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.136g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
130.231g/mol
Monoisotopic Mass:
130.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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