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57449-30-6

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Basic Information
CAS No.: 57449-30-6
Name: (2E)-but-2-en-1-yl (3S,4S,5S)-3,4,5-trihydroxy-6-oxocyclohex-1-ene-1-carboxylate
Article Data: 10
Molecular Structure:
Molecular Structure of 57449-30-6 ((2E)-but-2-en-1-yl (3S,4S,5S)-3,4,5-trihydroxy-6-oxocyclohex-1-ene-1-carboxylate)
Formula: C11H14O6
Molecular Weight: 242.25
Density: 1.459g/cm3
Melting Point: 181°C
Boiling Point: 432.6°C at 760 mmHg
Flash Point: 168.6°C
Safety: Mutation data reported. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.
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Chemistry

Molecule structure of Crotonyloxymethyl-4,5,6-trihydroxycyclohex-2-enone (CAS NO.57449-30-6):

IUPAC Name: [(E)-But-2-enyl](3S,4S,5S)-3,4,5-trihydroxy-6-oxocyclohexene-1-carboxylate 
Molecular Weight: 242.22526 g/mol
Molecular Formula: C11H14O6
Density: 1.459 g/cm3 
Boiling Point: 432.6 °C at 760 mmHg 
Flash Point: 168.6 °C
Index of Refraction: 1.604
Molar Refractivity: 57.07 cm3
Molar Volume: 165.9 cm3
Polarizability: 22.62×10-24 cm3
Surface Tension: 74.8 dyne/cm 
Enthalpy of Vaporization: 79.48 kJ/mol
Vapour Pressure: 2.67E-09 mmHg at 25 °C
XLogP3-AA: -0.8
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Tautomer Count: 49
Exact Mass: 242.079038
MonoIsotopic Mass: 242.079038
Topological Polar Surface Area: 104
Heavy Atom Count: 17
Complexity: 370
Defined Atom StereoCenter Count: 3
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC=CCOC(=O)C1=CC(C(C(C1=O)O)O)O
Isomeric SMILES: C/C=C/COC(=O)C1=C[C@@H]([C@@H]([C@@H](C1=O)O)O)O
InChI: InChI=1S/C11H14O6/c1-2-3-4-17-11(16)6-5-7(12)9(14)10(15)8(6)13/h2-3,5,7,9-10,12,14-15H,4H2,1H3/b3-2+/t7-,9-,10+/m0/s1
InChIKey: RBQUMGBESKJVOK-WYCVTYRCSA-N
Classification Code of Crotonyloxymethyl-4,5,6-trihydroxycyclohex-2-enone (CAS NO.57449-30-6): Mutation data

Toxicity Data With Reference

1.    

dni-mus:leu 6500 µg/L

     JANTAJ    Journal of Antibiotics. 35 (1982),1222.
2.    

oms-mus:leu 25 mg/L

     JANTAJ    Journal of Antibiotics. 35 (1982),1222.
3.    

oms-mus:leu 20 mg/L

     JANTAJ    Journal of Antibiotics. 35 (1982),1222.

Safety Profile

Mutation data reported. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.

Specification

 Crotonyloxymethyl-4,5,6-trihydroxycyclohex-2-enone (CAS NO.57449-30-6) is also named as 2-Butenoic acid, (6-oxo-3,4,5-trihydroxy-1-cyclohexen-1-yl)methyl ester, (3R-(3-alpha,4-alpha,5-alpha))- .