N-(tert-Butoxycarbonyl)-L-valine methyl ester supplier

Name
BOC-VAL-OME
EINECS
CAS No. 58561-04-9
Article Data5
CAS DataBase
Density 1.02 g/cm³
Solubility
Melting Point 194℃
Formula C₁₁H₂₁NO₄
Boiling Point 306.042 °C at 760 mmHg
Molecular Weight 231.292
Flash Point 138.889 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Boc-L-valinemethyl ester;N-[(1,1-Dimethylethoxy)carbonyl]-L-valine methyl ester;N-tert-Butoxycarbonyl-L-valine methyl ester;N-tert-Butoxycarbonylvaline methylester;N-(tert-Butoxycarbonyl)-L-valine methyl ester;
PSA 64.63000
LogP 2.09960

N-(tert-Butoxycarbonyl)-L-valine methyl ester Specification

The Boc-L-valine methyl ester, with the CAS registry number 58561-04-9, has the systematic name of methyl N-(tert-butoxycarbonyl)-L-valinate. It belongs to the following product categories: Amino Acid Derivatives; Peptide Synthesis; Valine. And the molecular formula of the chemical is C₁₁H₂₁NO₄.

The characteristics of Boc-L-valine methyl ester are as followings: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 42; (6)ACD/BCF (pH 7.4): 42; (7)ACD/KOC (pH 5.5): 507; (8)ACD/KOC (pH 7.4): 507; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 64.63 Å²; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 60.038 cm³; (15)Molar Volume: 226.692 cm³; (16)Polarizability: 23.801×10^-24cm³; (17)Surface Tension: 31.505 dyne/cm; (18)Density: 1.02 g/cm³; (19)Flash Point: 138.889 °C; (20)Enthalpy of Vaporization: 54.653 kJ/mol; (21)Boiling Point: 306.042 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)OC)C(C)C
(2)InChI: InChI=1/C11H21NO4/c1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t8-/m0/s1
(3)InChIKey: XCJLIYKAMLUDGN-QMMMGPOBBS

Product Name

BOC-VAL-OME

N-(tert-Butoxycarbonyl)-L-valine methyl ester Specification

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