Benzenepropanoic acid,4-(2-methylpropyl)- supplier

Name
3-(4-ISOBUTYL-PHENYL)-PROPIONIC ACID
EINECS
CAS No. 65322-85-2
Article Data13
CAS DataBase
Density 1.034 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₈O₂
Boiling Point 327.445 °C at 760 mmHg
Molecular Weight 206.285
Flash Point 224.48 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(4-Isobutylphenyl)propanoicacid;3-(4'-Isobutylphenyl)propionic acid;3-(p-Isobutylphenyl)propionic acid;
PSA 37.30000
LogP 2.90230

Benzenepropanoic acid,4-(2-methylpropyl)- Specification

The IUPAC name of Benzenepropanoic acid,4-(2-methylpropyl)- is 3-[4-(2-methylpropyl)phenyl]propanoic acid. With the CAS registry number 65322-85-2, it is also named as 3-(p-Isobutylphenyl)propionic acid. In addition, its molecular formula is C₁₃H₁₈O₂ and its molecular weight is 206.2808.

The other characteristics of Benzenepropanoic acid,4-(2-methylpropyl)- can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 327; (8)ACD/KOC (pH 7.4): 5; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 60.773 cm³; (15)Molar Volume: 199.591 cm³; (16)Polarizability: 24.092×10^-24cm³; (17)Surface Tension: 39.069 dyne/cm; (18)Density: 1.034 g/cm³; (19)Flash Point: 224.48 °C; (20)Enthalpy of Vaporization: 60.143 kJ/mol; (21)Boiling Point: 327.445 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)CCc1ccc(cc1)CC(C)C
(2)InChI: InChI=1/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
(3)InChIKey: DYNVRFFVBZVRND-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
(5)Std. InChIKey: DYNVRFFVBZVRND-UHFFFAOYSA-N

Product Name

3-(4-ISOBUTYL-PHENYL)-PROPIONIC ACID

Benzenepropanoic acid,4-(2-methylpropyl)- Specification

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