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1515-76-0 | 1,3-Butadien-1-ol, 1-acetate
CAS No: 1515-76-0 Catalog No: AG001NDO MDL No:
Product Description
Catalog Number:
AG001NDO
Chemical Name:
1,3-Butadien-1-ol, 1-acetate
CAS Number:
1515-76-0
Molecular Formula:
C6H8O2
Molecular Weight:
112.1265
IUPAC Name:
[(1E)-buta-1,3-dienyl] acetate
InChI:
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+
InChI Key:
NMQQBXHZBNUXGJ-SNAWJCMRSA-N
SMILES:
CC(=O)OC=CC=C
EC Number:
216-159-6
UNII:
4B2X0YSB2H
Properties
Complexity:
114
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
112.052g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
112.128g/mol
Monoisotopic Mass:
112.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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