853759-96-3
(-BA-S,-GAMMA-R)-BENZENEBUTANOIC ACID,-GAMMA-(ACETYLOXY)-BA-METHYL-
Name(-BA-S,-GAMMA-R)-BENZENEBUTANOIC ACID,-GAMMA-(ACETYLOXY)-BA-METHYL-
1Identification
【Name】
(-BA-S,-GAMMA-R)-BENZENEBUTANOIC ACID,-GAMMA-(ACETYLOXY)-BA-METHYL-
【CAS】
【MDL】
MFCD17017971
【English Synonyms】
【Formula】
C13H16O4
【MolWeight】
236.265
【Inchi】
InChI=1S/C13H16O4/c1-9(8-12(15)16)13(17-10(2)14)11-6-4-3-5-7-11/h3-7,9,13H,8H2,1-2H3,(H,15,16)/t9-,13+/m0/s1
【InChIKey】
InChIKey=NYFHOAOQOROQGE-TVQRCGJNSA-N
【SMILES】
C[C@@H](CC(O)=O)[C@@H](OC(C)=O)C1=CC=CC=C1
【MOL File】
(-BA-S,-GAMMA-R)-BEN….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:2.4115
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(-BA-S,-GAMMA-R)-BENZENEBUTANOIC ACID,-GAMMA-(ACETYLOXY)-BA-METHYL-.cml