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CAS No.: | 2910-85-2 |
---|---|
Name: | 4-(3-METHYL-BUTOXY)-BENZOIC ACID |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C12H16O3 |
Molecular Weight: | 208.257 |
Synonyms: | Benzoicacid, p-(isopentyloxy)- (6CI,8CI);4-(3-Methylbutoxy)benzoic acid;NSC 71588;4-(3-methylbutoxy)benzoic acid;benzoic acid, 4-(3-methylbutoxy)-; |
Density: | 1.082 g/cm3 |
Melting Point: | 142-144 |
Boiling Point: | 326.8 °C at 760 mmHg |
Flash Point: | 121.5 °C |
Hazard Symbols: | Xi |
PSA: | 46.53000 |
LogP: | 2.80970 |
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The Benzoic acid,4-(3-methylbutoxy)-, with the CAS registry number 2910-85-2, has the systematic name and IUPAC name of 4-(3-methylbutoxy)benzoic acid. It is a kind of orgnaics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H16O3.
The characteristics of Benzoic acid,4-(3-methylbutoxy)- are as followings: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 47.85; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 278.1; (8)ACD/KOC (pH 7.4): 6.04; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 58.35 cm3; (15)Molar Volume: 192.3 cm3; (16)Polarizability: 23.13×10-24cm3; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 1.082 g/cm3; (19)Flash Point: 121.5 °C; (20)Enthalpy of Vaporization: 60.06 kJ/mol; (21)Boiling Point: 326.8 °C at 760 mmHg; (22)Vapour Pressure: 8.58E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(OCCC(C)C)cc1
(2)InChI: InChI=1/C12H16O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
(3)InChIKey: YNYYRDUFMDDJMV-UHFFFAOYAL