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Home > Aldehydes > 201595-58-6
201595-58-6 | Benzaldehyde-1,2,3,4,5,6-13C6, 4-hydroxy-3-methoxy- (9CI)
CAS No: 201595-58-6 Catalog No: AG002DIL MDL No:
Product Description
Catalog Number:
AG002DIL
Chemical Name:
Benzaldehyde-1,2,3,4,5,6-13C6, 4-hydroxy-3-methoxy- (9CI)
CAS Number:
201595-58-6
Molecular Formula:
C8H8O3
Molecular Weight:
158.1032
IUPAC Name:
4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
InChI:
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i2+1,3+1,4+1,6+1,7+1,8+1
InChI Key:
MWOOGOJBHIARFG-BOCFXHSMSA-N
SMILES:
CO[13c]1[13cH][13c](C=O)[13cH][13cH][13c]1O
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.067g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
6
Molecular Weight:
158.103g/mol
Monoisotopic Mass:
158.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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