Ethyl L-valinate hydrochloride

HCID 87181

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Basic information

CAS: 17609-47-1
Standard SMILES: CCOC(=O)[C@@H](N)C(C)C.Cl
InChIKey: PQGVTLQEKCJXKF-RGMNGODLSA-N
Molecular formula: C7H16ClNO2
Average molar mass: 181.66 g/mol
Monoisotopic mass: 181.08695643

Names & identifiers

Preferred name: Ethyl L-valinate hydrochloride
IUPAC: ethyl (2S)-2-amino-3-methylbutanoate;hydrochloride
English name: Ethyl L-valinate hydrochloride
Molecular formula: C7H16ClNO2
Molecular weight: 181.66

Names & synonyms

17609-47-1Ethyl L-valinate hydrochlorideL-Valine, ethyl ester, hydrochloride (1:1)Ethyl L-valinate HClValine Ethyl Ester HydrochlorideEINECS 241-580-7DTXSID70170082RefChem:596246DTXCID1092573L-Valine, ethyl ester, hydrochloride241-580-7L-Valine ethyl ester hydrochloride

Show more names

ine ethyLH-VAL-OET·HCLL-Val-OEt.HCLVALINE-OET HCLH-L-Val-OEt*HClExemestane Impurity 48H-VAL-OET HYDROCHLORIDEL-valinate hydrochloride

H-Val-OEt.HClL-Valine ethyl ester HClMFCD00012511H-VAL-OET HCL(S)-Ethyl 2-amino-3-methylbutanoate hydrochloride(L)-Ethyl 2-Amino-3-Methylbutanoate HydrochlorideAKOS015924223CS-W008384

Database identifiers

CAS: 17609-47-1
PubChem CID: 87181
DTXSID: DTXSID70170082
EC Number: 241-580-7

Properties

Computed structural properties

Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 112

Physicochemical properties

Melting point: 102 · 102-105 °C(lit.)
alpha: 7 · 7 º (c=2, H2O)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Soluble in water
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: powder to crystal
color: White to Almost white
optical activity: 20 · [α]20/D +6.7°, c = 2 in H2O
Major Application: peptide synthesis
InChI: InChI=1/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H/t6-;/s3
InChIKey: PQGVTLQEKCJXKF-RGMNGODLSA-N
SMILES: [C@H](N)(C(C)C)C(=O)OCC.Cl |&1:0,r|
CAS DataBase Reference: 17609 · 17609-47-1(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H336
Precautionary statements: 501 · P501-P261-P270-P271-P264-P301+P312+P330-P304+P340+P312-P403+P233-P405
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29224999
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H336
Precautionary statements: P501-P261-P270-P271-P264-P301+P312+P330-P304+P340+P312-P403+P233-P405