2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)- supplier

Name
2,4,5-TRIMETHYLANILINE
EINECS 202-337-0
CAS No. 94-48-4
Article Data21
CAS DataBase
Density 0.983 g/cm³
Solubility
Melting Point
Formula C₁₇H₂₂O₂
Boiling Point 363.8 °C at 760 mmHg
Molecular Weight 258.36
Flash Point 153.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols C
Synonyms 2,6-Octadien-1-ol,3,7-dimethyl-, benzoate, (2E)- (9CI);2,6-Octadien-1-ol, 3,7-dimethyl-,benzoate, (E)- (8CI);3,7-Dimethyl-2,6-octadienyl benzoate;Benzoic acidgeraniol ester;Geraniol benzoate;Geranyl benzoate;trans-3,7-Dimethyl-2,6-octadienyl benzoate;
PSA
LogP

2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)- Specification

The 2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)-, with the CAS registry number 94-48-4 and EINECS registry number 202-337-0, has the systematic name of (2E)-3,7-dimethylocta-2,6-dien-1-yl benzoate. It is a kind of corrosive chemical, and belongs to the following categories: Amines and Anilines; Alphabetical Listings; Flavors and Fragrances; G-H. And the molecular formula of the chemical is C₁₇H₂₂O₂. This chemical is always used as spices. And it can be produced by Geraniol and Methane benzene chloride in the solution of pyridine.

The characteristics of 2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)- are as followings: (1)ACD/LogP: 6.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.13; (4)ACD/LogD (pH 7.4): 6.13; (5)ACD/BCF (pH 5.5): 27019.32; (6)ACD/BCF (pH 7.4): 27019.32; (7)ACD/KOC (pH 5.5): 51734.18; (8)ACD/KOC (pH 7.4): 51734.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 79.52 cm³; (15)Molar Volume: 262.7 cm³; (16)Polarizability: 31.52×10^-24cm³; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 0.983 g/cm³; (19)Flash Point: 153.4 °C; (20)Enthalpy of Vaporization: 60.99 kJ/mol; (21)Boiling Point: 363.8 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC\C=C(/C)CC\C=C(/C)C)c1ccccc1
(2)InChI: InChI=1/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
(3)InChIKey: YDVXYTIIPGKIJP-NTCAYCPXBN

Product Name

2,4,5-TRIMETHYLANILINE

2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)- Specification

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