CAS 26782-71-8 D-tert-leucine (HCID 6950340)

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Basic information

CAS: 26782-71-8
Standard SMILES: CC(C)(C)[C@@H](N)C(=O)O
InChIKey: NPDBDJFLKKQMCM-BYPYZUCNSA-N
Molecular formula: C6H13NO2
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.09462866

Names & identifiers

Preferred name: D-tert-leucine
IUPAC: (2R)-2-amino-3,3-dimethylbutanoic acid
English name: D-tert-Butylglycine
Molecular formula: C6H13NO2
Molecular weight: 131.17

Names & synonyms

D-tert-Leucine26782-71-83-methyl-d-valineD-Valine, 3-methyl-(r)-tert-butylglycineP3L3QZA16MDTXSID30426193RefChem:504081DTXCID00377027h-d-tle-oh(2R)-2-amino-3,3-dimethylbutanoic acidd-tert-butylglycine

Show more names

D-TleD-Tle-OHD-tert-LD-T-LEUCINED-Terleucine

(r)-2-amino-3,3-dimethylbutanoic acidD-a-tert-Butyl-Gly-OH(R)-2-Amino-3,3-dimethylbutyric acidMFCD00004265D-t-Butylglycine(r)-tert-leucineD-tert-Leucine, 98%UNII-P3L3QZA16M

Database identifiers

CAS: 26782-71-8
PubChem CID: 6950340
DTXSID: DTXSID30426193
UNII: P3L3QZA16M
EC Number: 607-998-2
Nikkaji: J57.547J

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

Collision Cross Section131.4 Å² [M-H]-

Physicochemical properties

Melting point: 300 °C · ≥300 °C (lit.)
alpha: 9.5 · 9.5 º (c=2 in H2O)
Boiling point: 217.7 · 217.7±23.0 °C(Predicted)
Density: 1.038 · 1.038±0.06 g/cm3(Predicted)
refractive index: 9 ° · 9 ° (C=3, H2O)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Acetic Acid (Slightly), Water (Sparingly)
pka: 2.39 · 2.39±0.12(Predicted)
form: powder to crystal
color: White to Almost white
optical activity: 25 · [α]25/D +9.5°, c = 3% in H2O
Water Solubility: Soluble in water.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29224995
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesD-tert-Leucine is used for synthesis of amino acids e.g. in the synthesis of aldehydes by double alkylation of unsaturated aldimines of tert-Leu esters.