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| CAS No.: | 24717-85-9 |
|---|---|
| Name: | Citronellyl tiglate |
| Molecular Structure: | |
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| Formula: | C15H26O2 |
| Molecular Weight: | 238.37 |
| Synonyms: | 2-Butenoicacid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (2E)- (9CI);2-Butenoic acid,2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-;Crotonic acid, 2-methyl-,3,7-dimethyl-6-octenyl ester, (E)- (8CI);6-Octen-1-ol, 3,7-dimethyl-,2-methylcrotonate, (E)- (8CI);Tiglic acid citronellylester; |
| EINECS: | 246-426-2 |
| Density: | 0.893 g/cm3 |
| Boiling Point: | 313.5 °C at 760 mmHg |
| Flash Point: | 143.2 °C |
| Solubility: | 385μg/L at 20℃ |
| PSA: | 26.30000 |
| LogP: | 4.26840 |
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Specification
The Citronellyl tiglate, with the cas registry number 24717-85-9 and EINECS registry number 246-426-2, has the systematic name of 3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate. It belongs to the following product categories: Alphabetical Listings; C-D; Flavors and Fragrances. And the molecular formula of the chemical is C15H26O2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 5.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.97; (4)ACD/LogD (pH 7.4): 5.97; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.459; (10)Molar Refractivity: 73.07 cm3; (11)Molar Volume: 266.8 cm3; (12)Polarizability: 28.96×10-24cm3; (13)Surface Tension: 28.7 dyne/cm; (14)Density: 0.893 g/cm3; (15)Flash Point: 143.2 °C; (16)Enthalpy of Vaporization: 55.46 kJ/mol; (17)Boiling Point: 313.5 °C at 760 mmHg; (18)Vapour Pressure: 0.000495 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC/C(=C\C)C(=O)OCCC(C)CC\C=C(/C)C
(2)InChI: InChI=1/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+/t13-/m0/s1
(3)InChIKey: UCFQYMKLDPWFHZ-VYAXBHEWBV