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CAS No.: | 4821-04-9 |
---|---|
Name: | 1-Terpinen-4-yl acetate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H20O2 |
Molecular Weight: | 196.29 |
Synonyms: | 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate (9CI);p-Menth-1-en-4-ol, acetate (8CI);4-Terpinenyl acetate;4-Terpineol acetate;Terpinen-4-ol acetate;1-Terpinen-4-ol acetate;4-Terpinyl acetate;Terpinene 4-acetate; |
EINECS: | 225-395-9 |
Density: | 0.954 g/cm3 |
Boiling Point: | 236.251 °C at 760 mmHg |
Flash Point: | 87.88 °C |
PSA: | 26.30000 |
LogP: | 3.07450 |
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The 1-Terpinen-4-yl acetate, with the CAS registry number 4821-04-9, is also known as Terpinen-4-ol acetate. This chemical's molecular formula is C12H20O2 and molecular weight is 196.29. What's more, its systematic name is 1-Isopropyl-4-methyl-3-cyclohexen-1-yl acetate.
Physical properties of 1-Terpinen-4-yl acetate are: (1)ACD/LogP: 3.507; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.51; (5)ACD/BCF (pH 5.5): 272.66; (6)ACD/BCF (pH 7.4): 272.66; (7)ACD/KOC (pH 5.5): 1927.61; (8)ACD/KOC (pH 7.4): 1927.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 57.085 cm3; (15)Molar Volume: 205.694 cm3; (16)Polarizability: 22.63×10-24cm3; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 0.954 g/cm3; (19)Flash Point: 87.88 °C; (20)Enthalpy of Vaporization: 47.304 kJ/mol; (21)Boiling Point: 236.251 °C at 760 mmHg; (22)Vapour Pressure: 0.05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1(C/C=C(\CC1)C)C(C)C)C
(2)Std. InChI: InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
(3)Std. InChIKey: BFCBRSFYYLSTAA-UHFFFAOYSA-N