CAS 13518-40-6 tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride (HCID 12490702)

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Basic information

CAS: 13518-40-6
Standard SMILES: CC(C)[C@H](N)C(=O)OC(C)(C)C.Cl
InChIKey: AUIVQIHTTVPKFS-FJXQXJEOSA-N
Molecular formula: C9H20ClNO2
Average molar mass: 209.71 g/mol

Names & identifiers

Preferred name: tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride
IUPAC: tert-butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
English name: L-Valine tert-butyl ester hydrochloride
Molecular formula: C9H19NO2.ClH
Molecular weight: 209.71

Names & synonyms

tert-butyl (2S)-2-amino-3-methylbutanoate hydrochlorideRefChem:891709822-712-813518-40-6L-Valine tert-butyl ester hydrochlorideH-Val-OtBu.HCl(S)-tert-Butyl 2-amino-3-methylbutanoate hydrochloridetert-butyl L-valinate hydrochlorideMFCD00034863H-VAL-OTBU HCLL-Valine t-butyl ester hydrochloridetert-butyl (2S)-2-amino-3-methylbutanoate;hydrochloride

Show more names

H-Val-OtBuL tertL-Val-OtBu·HClL-H-Val-OtBu HCLH-L-Val-OtBu HydrochlorideVALINE TERT-BUTYL ESTER HYDROCHLORIDEL-VALINE 1,1-DIMETHYLETHYL ESTER HYDROCHLORIDE

M03138H-D-Val-OtBu HClL-Valine tert-butyl ester HClValine, 1,1-dimethylethyl ester, hydrochlorideH-Val-OBut.HClL-Val-OtBu.HClH-Val-OtBu . HClH-Val-OtBu inverted exclamation mark currencyHCl

Database identifiers

CAS: 13518-40-6

Properties

Computed structural properties

Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 142 to · 142.0 to 146.0 °C
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
form: Solid
color: White to Off-White
optical activity: 20 · [α]20/D +4.4±1°, c = 2% in H2O
BRN: 3693622 · 3693622
Major Application: peptide synthesis
InChI: 1S/C9H19NO2.ClH/c1-6(2)7(10)8(11)12-9(3,4)5;/h6-7H,10H2,1-5H3;1H/t7-;/m0./s1
InChIKey: AUIVQIHTTVPKFS-FJXQXJEOSA-N
SMILES: Cl.CC(C)[C@H](N)C(=O)OC(C)(C)C
CAS DataBase Reference: 13518 · 13518-40-6(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29224999
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications · 1 item

UsesL-Valine tert-butyl ester hydrochloride is a protected form of L-Valine (V094205). L-Valine is an essential amino acid that is used as an ingredient in cosmetic formulations, pharmaceuticals, and animal feed products. L-valine is also important for growth and ammonia detoxification in humans.