The (+)-trans-Chrysanthemic acid, with the CAS registry number 4638-92-0, is also known as (1R-trans)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid. Its EINECS registry number is 225-067-5. This chemical's molecular formula is C10H16O2 and molecular weight is 168.23. Its IUPAC name is called (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate. This chemical is clear colorless to yellow liquid. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of (+)-trans-Chrysanthemic acid: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 31.62; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 316.13; (8)ACD/KOC (pH 7.4): 6.64; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 49.48 cm3; (14)Molar Volume: 156 cm3; (15)Surface Tension: 42.7 dyne/cm; (16)Density: 1.077 g/cm3; (17)Flash Point: 119 °C; (18)Enthalpy of Vaporization: 53.25 kJ/mol; (19)Boiling Point: 246.4 °C at 760 mmHg; (20)Vapour Pressure: 0.0088 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)[O-])C
(2)Isomeric SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C
(3)InChI: InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1
(4)InChIKey: XLOPRKKSAJMMEW-SFYZADRCSA-M
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 98mg/kg (98mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 22, Pg. 212, 1974. | |
rat | LDLo | intravenous | 60600ug/kg (60.6mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Pesticide Biochemistry and Physiology. Vol. 6, Pg. 491, 1976. |
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