Benzoic acid,4-(3-methylbutoxy)- supplier

Name
4-(3-METHYL-BUTOXY)-BENZOIC ACID
EINECS
CAS No. 2910-85-2
Article Data5
CAS DataBase
Density 1.082 g/cm³
Solubility
Melting Point 142-144
Formula C₁₂H₁₆O₃
Boiling Point 326.8 °C at 760 mmHg
Molecular Weight 208.257
Flash Point 121.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Benzoicacid, p-(isopentyloxy)- (6CI,8CI);4-(3-Methylbutoxy)benzoic acid;NSC 71588;4-(3-methylbutoxy)benzoic acid;benzoic acid, 4-(3-methylbutoxy)-;
PSA 46.53000
LogP 2.80970

Benzoic acid,4-(3-methylbutoxy)- Specification

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

Product Name

4-(3-METHYL-BUTOXY)-BENZOIC ACID

Benzoic acid,4-(3-methylbutoxy)- Specification

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