(3R)-3-Benzyl-4-methoxy-4-oxo-butanoate supplier

Name
(R)-(+)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER
EINECS -0
CAS No. 119807-84-0
Article Data3
CAS DataBase
Density 1.189 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₄O₄
Boiling Point 364.7 °C at 760 mmHg
Molecular Weight 222.241
Flash Point 138.8 °C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (R)-(+)-2-Benzylsuccinic acid 1-methyl ester;
PSA 63.60000
LogP 1.49300

(3R)-3-Benzyl-4-methoxy-4-oxo-butanoate Specification

The (3R)-3-Benzyl-4-methoxy-4-oxo-butanoate, with the CAS registry number of 119807-84-0, is also known as (R)-(+)-2-Benzylsuccinic acid 1-methyl ester. This chemical's molecular formula is C₁₂H₁₄O₄ and molecular weight is 222.24. What's more, its IUPAC name is (3R)-3-Benzyl-4-methoxy-4-oxobutanoate. In addition, it must be stored at refrigerator 4°C. Besides, this chemical should be kept away from skin and eyes.

Physical properties about (3R)-3-Benzyl-4-methoxy-4-oxo-butanoate are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 57.63 cm³; (15)Molar Volume: 186.7 cm³; (16)Polarizability: 22.84×10^-24 cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.189 g/cm³; (19)Flash Point: 138.8 °C; (20)Enthalpy of Vaporization: 64.46 kJ/mol; (21)Boiling Point: 364.7 °C at 760 mmHg; (22)Vapour Pressure: 5.84E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C[C@H](C(=O)OC)Cc1ccccc1
(2) InChI: InChI=1/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m1/s1
(3) InChIKey: BUNMUVFKMIOEQU-SNVBAGLBBN

Product Name

(R)-(+)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER

(3R)-3-Benzyl-4-methoxy-4-oxo-butanoate Specification

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