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39015-77-5

39015-77-5 Structure

39015-77-5 Structure
IdentificationBack Directory
[Name]

CAFFEOYLMALIC ACID
[CAS]

39015-77-5
[Synonyms]

Caffeylmalic acid
CAFFEOYLMALIC ACID
CAFFEOYLMALIC ACID(SH)
2-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]butanedioic acid
Butanedioic acid, 2-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-
[Molecular Formula]

C13H12O8
[MDL Number]

MFCD07779144
[MOL File]

39015-77-5.mol
[Molecular Weight]

296.23
Chemical PropertiesBack Directory
[Boiling point ]

557.1±50.0 °C(Predicted)
[density ]

1.589±0.06 g/cm3(Predicted)
[storage temp. ]

-20°C
[pka]

2.60±0.23(Predicted)
[InChI]

1S/C15H16O8/c1-21-10-5-3-9(7-11(10)22-2)4-6-14(18)23-12(15(19)20)8-13(16)17/h3-7,12H,8H2,1-2H3,(H,16,17)(H,19,20)/b6-4+
[InChIKey]

FZQDBBBREHNBJN-GQCTYLIASA-N
[SMILES]

O(C)c1c(ccc(c1)\C=C\C(=O)OC(CC(=O)O)C(=O)O)OC
Safety DataBack Directory
[WGK Germany ]

WGK 3
[Storage Class]

11 - Combustible Solids
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