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26543-09-9

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Basic Information
CAS No.: 26543-09-9
Name: Monocrotalic acid
Article Data: 8
Molecular Structure:
Molecular Structure of 26543-09-9 (Monocrotalic acid)
Formula: C8H12 O5
Molecular Weight: 188.20
Synonyms: 2-Furoicacid, tetrahydro-3-hydroxy-2,3,4-trimethyl-5-oxo-, (2R,3R,4R)- (8CI);Monocrotalic acid (6CI); (-)-Monocrotalic acid
Density: 1.322g/cm3
Melting Point: 181-182 °C
Boiling Point: 401.7°Cat760mmHg
Flash Point: 166.7°C
Hazard Symbols: Moderately toxic.
Safety: Moderately toxic by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 83.83000
LogP: -0.22640
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Chemistry

Molecule structure of Monocrotalic acid (CAS NO.26543-09-9) :

IUPAC Name: (2R,3R,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid 
Molecular Weight: 188.17788 g/mol
Molecular Formula: C8H12O5 
Density: 1.322 g/cm3 
Boiling Point: 401.7 °C at 760 mmHg 
Flash Point: 166.7 °C
Index of Refraction: 1.499
Molar Refractivity: 41.81 cm3
Molar Volume: 142.3 cm3
Polarizability: 16.57 10-24 cm3
Surface Tension: 48.7 dyne/cm 
Enthalpy of Vaporization: 75.45 kJ/mol
Vapour Pressure: 4E-08 mmHg at 25 °C 
XLogP3-AA: 0.3
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Tautomer Count: 2
Exact Mass: 188.068473
MonoIsotopic Mass: 188.068473
Topological Polar Surface Area: 83.8
Heavy Atom Count: 13
Complexity: 274
Defined Atom StereoCenter Count: 3
Canonical SMILES: CC1C(=O)OC(C1(C)O)(C)C(=O)O
Isomeric SMILES: C[C@@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O
InChI: InChI=1S/C8H12O5/c1-4-5(9)13-8(3,6(10)11)7(4,2)12/h4,12H,1-3H3,(H,10,11)/t4-,7-,8+/m1/s1
InChIKey of Monocrotalic acid (CAS NO.26543-09-9) : YTEPYGBARSCSMX-VXFFBNABSA-N

Toxicity Data With Reference

1.    

ivn-rat LD50:581 mg/kg

     RETOAE    Research Today. 5 (1949),53.
2.    

ivn-mus LD50:606 mg/kg

     RETOAE    Research Today. 5 (1949),53.

Safety Profile

Moderately toxic by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

Monocrotalic acid (CAS NO.26543-09-9) 2-Furancarboxylic acid, tetrahydro-3-hydroxy-2,3,4-trimethyl-5-oxo-, (2R-(2-alpha,3-beta,4-alpha))- ; 2-Furoic acid, tetrahydro-3-hydroxy-2,3,4-trimethyl-5-oxo-, (2R,3R,4R)- (8CI) ; L-Arabinaric acid, 2-deoxy-2-methyl-3,4-di-C-methyl-, 1,4-lactone (9CI) .