Home Other Building Blocks 2-Propenoic acid, 3,5,5-trimethylhexyl ester

2-Propenoic acid, 3,5,5-trimethylhexyl ester

CAS No.:
45125-03-9
Catalog Number:
AG00707B
Molecular Formula:
C12H22O2
Molecular Weight:
198.3019
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Product Description
Catalog Number:
AG00707B
Chemical Name:
2-Propenoic acid, 3,5,5-trimethylhexyl ester
CAS Number:
45125-03-9
Molecular Formula:
C12H22O2
Molecular Weight:
198.3019
MDL Number:
MFCD00080661
IUPAC Name:
3,5,5-trimethylhexyl prop-2-enoate
InChI:
InChI=1S/C12H22O2/c1-6-11(13)14-8-7-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChI Key:
FIXKCCRANLATRP-UHFFFAOYSA-N
SMILES:
C=CC(=O)OCCC(CC(C)(C)C)C
Properties
Complexity:
189  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.162g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.306g/mol
Monoisotopic Mass:
198.162g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1  
Properties