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39746-00-4

Basic Information
CAS No.: 39746-00-4
Name: (-)-Corey lactone benzoate
Molecular Structure:
Molecular Structure of 39746-00-4 ((-)-Corey lactone benzoate)
Formula: C15H16O5
Molecular Weight: 276.28
Synonyms: (3aR-(3aalpha,4alpha,5beta,6aalpha))-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta(b)furan-5-yl benzoate;[(1S,3R,4R,5R)-4-(hydroxymethyl)-7-oxo-8-oxabicyclo[3.3.0]oct-3-yl] benzoate;Corey lactone benzoate;[3aR-(3aα,4α,5β,6aα)]-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl benzoate;5-(Benzoyloxy) hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one;
EINECS: 254-615-6
Density: 1.33g/cm3
Melting Point: 116-120 °C
Boiling Point: 481.9oC at 760 mmHg
Flash Point: 183.3oC
Solubility:
Appearance: Colorless crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 36/37/39-26
Transport Information:
PSA: 72.83000
LogP: 1.15590
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Chemistry

Molecular Structure of (-)-Corey lactone benzoate (CAS NO.39746-00-4):

IUPAC Name: [(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate 
Molecular Formula: C15H16O5
Molecular Weight: 276.28
EINECS: 254-615-6
XLogP3-AA: 1.5
H-Bond Donor: 1
H-Bond Acceptor: 5 
Index of Refraction: 1.587
Molar Refractivity: 69.5 cm3
Molar Volume: 206.5 cm3
Surface Tension: 56 dyne/cm
Density: 1.33 g/cm3
Flash Point: 183.3 °C
Enthalpy of Vaporization: 78.66 kJ/mol
Boiling Point: 481.9 °C at 760 mmHg
Vapour Pressure: 4.24E-10 mmHg at 25 °C
Melting Point: 116-120 °C
alpha: -80 º (c=0.8, CHCl3 25 ºC)
storage temp.: -20 °C
Appearance: Colorless crystalline powder
Product Categories: Prostaglandins; Latanoprost
Canonical SMILES: C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)CO
Isomeric SMILES: C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)CO
InChI: InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1
InChIKey: OBRRYUZUDKVCOO-FVCCEPFGSA-N

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Safety Information of (-)-Corey lactone benzoate (CAS NO.39746-00-4):
Hazard Codes: HarmfulXn
Risk Statements: 22 
R22:Harmful if swallowed.
Safety Statements: 36/37/39-26 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.

Specification

 (-)-Corey lactone benzoate (CAS NO.39746-00-4), its Synonyms are (3aR-(3aalpha,4alpha,5beta,6aalpha))-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta(b)furan-5-yl benzoate ; (3aR,4S,5R,6aS)-(-)-5-(Benzoyloxy)-hexahydro-4(-hydroxymethyl)-2H-cyclopenta[b]furan-2-one .