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94-48-4

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Basic Information
CAS No.: 94-48-4
Name: 2,4,5-TRIMETHYLANILINE
Article Data: 21
Molecular Structure:
Molecular Structure of 94-48-4 (2,4,5-TRIMETHYLANILINE)
Formula: C17H22O2
Molecular Weight: 258.36
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;
EINECS: 202-337-0
Density: 0.983 g/cm3
Boiling Point: 363.8 °C at 760 mmHg
Flash Point: 153.4 °C
Hazard Symbols: CorrosiveC
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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