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(+)-trans-Chrysanthemic acid

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Name

(+)-trans-Chrysanthemic acid

EINECS 225-067-5
CAS No. 4638-92-0 Density 1.077 g/cm3
PSA 37.30000 LogP 2.30940
Solubility Soluble in water Melting Point 17-21 °C
Formula C10H16O2 Boiling Point 246.4 °C at 760 mmHg
Molecular Weight 168.236 Flash Point 119 °C
Transport Information N/A Appearance clear colorless to yellow liquid
Safety 26-37/39 Risk Codes 36/38
Molecular Structure Molecular Structure of 4638-92-0 (TRANS-(+)-CHRYSANTHEMIC ACID) Hazard Symbols IrritantXi
Synonyms

Cyclopropanecarboxylicacid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1R,3R)- (9CI);Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-,(1R-trans)-;Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-,(1R,3R)-(+)- (8CI);(+)-trans-2,2-Dimethyl-3-isobutenyl-1-cyclopropanecarboxylic acid;(+)-trans-Chrysanthemic acid;(+)-trans-Chrysanthemumic acid;(1R,3R)-Chrysanthemic acid;(1R-trans)-Chrysanthemic acid;1R,3R-(+)-trans-Chrysanthemic acid;d-trans-Chrysanthemic acid;d-trans-Chrysanthemumic acid;d-trans-Chrysanthemummonocarboxylic acid;trans-(+)-Chrysanthemic acid;

Article Data 62

(+)-trans-Chrysanthemic acid Specification

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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