CAS Registry Number®
71607-31-3
CAS Name
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-
Molecular Formula
C20H18O8.H2O
Compound Properties
-
Melting Point (1)
170 °C
Source(s)
- (1) NL6601430, 1966, CAplus
Other Names and Identifiers
InChI
InChI=1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t15-,16-;/m0./s1
InChIKey
InChIKey=FOTRUJUPLHRVNU-MOGJOVFKSA-N
SMILES
[C@@H]([C@H](OC(=O)C1=CC=C(C)C=C1)C(O)=O)(OC(=O)C2=CC=C(C)C=C2)C(O)=O.O
Canonical SMILES
O=C(OC(C(=O)O)C(OC(=O)C1=CC=C(C=C1)C)C(=O)O)C2=CC=C(C=C2)C.O
Other Names for this Substance
- Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-
- Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, [S-(R*,R*)]-
- Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, (2S,3S)-
Deleted or Replaced CAS Registry Numbers
672310-01-9
