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832712-84-2 | 1-Buten-1-ol, 2-methyl-4-(2-methylphenyl)-, formate, (1E)-
CAS No: 832712-84-2 Catalog No: AG004YCM MDL No:
Product Description
Catalog Number:
AG004YCM
Chemical Name:
1-Buten-1-ol, 2-methyl-4-(2-methylphenyl)-, formate, (1E)-
CAS Number:
832712-84-2
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
formic acid;2-methyl-4-(2-methylphenyl)but-1-en-1-ol
InChI:
InChI=1S/C12H16O.CH2O2/c1-10(9-13)7-8-12-6-4-3-5-11(12)2;2-1-3/h3-6,9,13H,7-8H2,1-2H3;1H,(H,2,3)
InChI Key:
OJDZOAQLYUBFSZ-UHFFFAOYSA-N
SMILES:
O/C=C(/CCc1ccccc1C)\C.OC=O
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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