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2867-65-4 | 1,3-Butanediol, 1,3-dibenzoate
CAS No: 2867-65-4 Catalog No: AG002W1C MDL No:
Product Description
Catalog Number:
AG002W1C
Chemical Name:
1,3-Butanediol, 1,3-dibenzoate
CAS Number:
2867-65-4
Molecular Formula:
C18H18O4
Molecular Weight:
298.3331
IUPAC Name:
3-benzoyloxybutyl benzoate
InChI:
InChI=1S/C18H18O4/c1-14(22-18(20)16-10-6-3-7-11-16)12-13-21-17(19)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3
InChI Key:
HVWZDMVPWXVEBP-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1ccccc1)CCOC(=O)c1ccccc1
NSC Number:
141825
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.121g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.338g/mol
Monoisotopic Mass:
298.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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