1. Introduction of Terpinyl acetate
Terpinyl acetate, with cas registry number of 80-26-2, has other registry numbers including 104806-93-1, 10581-37-0, 21090-64-2. Its IUPAC name is called 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate . And its systematic name is also called 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate . The superlist names about this chemical are Terpinyl acetate ; alpha-Terpineol acetate ; p-Menth-1-en-8-ol, acetate.
2. Properties of Terpinyl acetate
(1) ACD/LogP: 3.67 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 3.67 ; (4) ACD/LogD (pH 7.4): 3.67 ; (5) ACD/BCF (pH 5.5): 362.71 ; (6) ACD/BCF (pH 7.4): 362.71 ; (7) ACD/KOC (pH 5.5): 2364.5 ; (8) ACD/KOC (pH 7.4): 2364.5 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.466 ; (13) Molar Refractivity: 56.58 cm3 ; (14) Molar Volume: 203.9 cm3 ; (15) Surface Tension: 31.8 dyne/cm ; (16) Density: 0.962 g/cm3 ; (17) Flash Point: 83 °C ; (18) Enthalpy of Vaporization: 47.68 kJ/mol ; (19) Boiling Point: 239.9 °C at 760 mmHg ; (20) Vapour Pressure: 0.0392 mmHg at 25°C ; (21) Refractive index: n20/D 1.465(lit.).
3. Structure Descriptors of Terpinyl acetate
(1) SMILES:O=C(OC(C)(C)C1C/C=C(\CC1)C)C;
(2) InChI:InChI=1/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3;
(3) InChIKey:IGODOXYLBBXFDW-UHFFFAOYAB
4. Toxicity of Terpinyl acetate
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mammal (species unspecified) | LC50 | inhalation | > 1gm/m3 (1000mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993. | |
mouse | LD50 | oral | 4800mg/kg (4800mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993. | |
rat | LD50 | oral | 5075mg/kg (5075mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
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