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685895-62-9 | BENZALDEHYDE, 2,4-DIHYDROXY-6-(3-METHOXY-1-PROPYNYL)-3-METHYL-
CAS No: 685895-62-9 Catalog No: AG006IC1 MDL No:
Product Description
Catalog Number:
AG006IC1
Chemical Name:
BENZALDEHYDE, 2,4-DIHYDROXY-6-(3-METHOXY-1-PROPYNYL)-3-METHYL-
CAS Number:
685895-62-9
Molecular Formula:
C12H12O4
Molecular Weight:
220.2213
IUPAC Name:
2,4-dihydroxy-6-(3-methoxyprop-1-ynyl)-3-methylbenzaldehyde
InChI:
InChI=1S/C12H12O4/c1-8-11(14)6-9(4-3-5-16-2)10(7-13)12(8)15/h6-7,14-15H,5H2,1-2H3
InChI Key:
NVAMCAUNVWYMKC-UHFFFAOYSA-N
SMILES:
COCC#Cc1cc(O)c(c(c1C=O)O)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
220.224g/mol
Monoisotopic Mass:
220.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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