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Terpinyl propionate

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Name

Terpinyl propionate

EINECS 201-266-2
CAS No. 80-27-3 Density 0.953 g/cm3
PSA 26.30000 LogP 3.46460
Solubility insoluble in water Melting Point N/A
Formula C13H22O2 Boiling Point 258.9 °C at 760 mmHg
Molecular Weight 210.316 Flash Point 86.3 °C
Transport Information N/A Appearance Colorless to slightly yellow liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 80-27-3 (TERPINYL PROPIONATE) Hazard Symbols N/A
Synonyms

3-Cyclohexene-1-methanol,a,a,4-trimethyl-, propanoate (9CI);Terpinyl propionate;alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl propionate;p-Menth-1-en-8-yl propionate;p-Menth-1-en-8-yl propanoate;

Article Data 6

Terpinyl propionate Specification

The IUPAC name of Terpinyl propionate is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate. With the CAS registry number 80-27-3, it is also named as 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, propionate. The product's categories are Food Additives; Food Flavors (Flavoring Agent); Artificial Flavors, and the other registry number is 1334-92-5. Besides, it is colorless to slightly yellow liquid, which is insoluble in water. In addition, its molecular formula is C13H22O2 and molecular weight is 210.31.

The other characteristics of Terpinyl propionate can be summarized as: (1)EINECS: 201-266-2; (2)ACD/LogP: 4.20; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.2; (5)ACD/LogD (pH 7.4): 4.2; (6)ACD/BCF (pH 5.5): 919.15; (7)ACD/BCF (pH 7.4): 919.15; (8)ACD/KOC (pH 5.5): 4600.38; (9)ACD/KOC (pH 7.4): 4600.38; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 26.3 Å2; (14)Index of Refraction: 1.467; (15)Molar Refractivity: 61.21 cm3; (16)Molar Volume: 220.4 cm3; (17)Polarizability: 24.26×10-24cm3; (18)Surface Tension: 32.1 dyne/cm; (19)Density: 0.953 g/cm3; (20)Flash Point: 86.3 °C; (21)Enthalpy of Vaporization: 49.66 kJ/mol; (22)Boiling Point: 258.9 °C at 760 mmHg; (23)Vapour Pressure: 0.0133 mmHg at 25 °C.

Preparation and Uses of this chemical: it can be prepared by the esterification of Terpinol and Propionic acid. Moreover, it can be used as flavors which is mainly used to produce the essence of coconut, cognac wine and green lemon.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C1C/C=C(\CC1)C)CC
(2)InChI: InChI=1/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3
(3)InChIKey: CMKQOKAXUWQAHG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3
(5)Std. InChIKey: CMKQOKAXUWQAHG-UHFFFAOYSA-N

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