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Name |
7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione,3-hydroxy-4-methyl-, (1R,6S)- |
EINECS | N/A |
CAS No. | 121-40-4 | Density | 1.613 g/cm3 |
PSA | 66.90000 | LogP | -0.26240 |
Solubility | N/A | Melting Point |
127-127.5° |
Formula | C7H6O4 | Boiling Point | 333.6 °C at 760 mmHg |
Molecular Weight | 154.122 | Flash Point | 147.4 °C |
Transport Information | N/A | Appearance | Pale yellow solid |
Safety | 36-45 | Risk Codes | 20/21/22 |
Molecular Structure | Hazard Symbols | Xn | |
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)-; |
Article Data | 1 |
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. |