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121-40-4

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Basic Information
CAS No.: 121-40-4
Name: (1R,6S)-3-HYDROXY-4-METHYL-7-OXABICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONE
Article Data: 1
Molecular Structure:
Molecular Structure of 121-40-4 ((1R,6S)-3-HYDROXY-4-METHYL-7-OXABICYCLO[4.1.0]HEPT-3-ENE-2,5-DIONE)
Formula: C7H6O4
Molecular Weight: 154.122
Synonyms: 7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione,3-hydroxy-4-methyl-, (1R)-;7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione,3-hydroxy-4-methyl-, stereoisomer (8CI);Terreic acid (6CI);(-)-Terreic acid;(1R,6S)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dion;7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione, 3-hydroxy-4-methyl-, (1R,6S)-;
Density: 1.613 g/cm3
Melting Point: 127-127.5°
Boiling Point: 333.6 °C at 760 mmHg
Flash Point: 147.4 °C
Appearance: Pale yellow solid
Hazard Symbols: Xn
Risk Codes: 20/21/22
Safety: 36-45
PSA: 66.90000
LogP: -0.26240
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Specification

The 7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione,3-hydroxy-4-methyl-, (1R,6S)-, with the CAS registry number 121-40-4, has the systematic name of (1R,6S)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione. And the molecular formula of the chemical is C7H6O4.

The characteristics of 7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione,3-hydroxy-4-methyl-, (1R,6S)- are as followings: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -3.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.67; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.9 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 33.48 cm3; (15)Molar Volume: 95.5 cm3; (16)Polarizability: 13.27×10-24cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.613 g/cm3; (19)Flash Point: 147.4 °C; (20)Enthalpy of Vaporization: 66.79 kJ/mol; (21)Boiling Point: 333.6 °C at 760 mmHg; (22)Vapour Pressure: 9.63E-06 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1C(/O)=C(\C(=O)[C@H]2O[C@@H]12)C
(2)InChI: InChI=1/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/t6-,7+/m1/s1
(3)InChIKey: ATFNSNUJZOYXFC-RQJHMYQMBF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 75mg/kg (75mg/kg)   Japanese Journal of Antibiotics. Vol. 33, Pg. 320, 1980.