4-Methoxy-4-oxobutan-1-aminium chloride
Basic information
- CAS
13031-60-2- Standard SMILES
COC(=O)CCC[NH3+].[Cl-]- InChIKey
WPGPRLVPWACBHW-UHFFFAOYSA-N- Molecular formula
- C5H12ClNO2
- Average molar mass
- 153.61 g/mol
- Monoisotopic mass
- 153.0556563
Overview
See also: 4-Aminobutyric acid methyl ester hydrochloride (preferred).
Names & identifiers
- Preferred name
- 4-Methoxy-4-oxobutan-1-aminium chloride
- IUPAC
- (4-methoxy-4-oxobutyl)azanium chloride
- English name
- Methyl 4-aminobutyrate hydrochloride
- Molecular formula
- C5H12ClNO2
- Molecular weight
- 153.61
Names & synonyms
4-methoxy-4-oxobutan-1-aminium chloride(4-methoxy-4-oxobutyl)azanium;chlorideBUTYRIC ACID, 4-AMINO-, METHYL ESTER, HYDROCHLORIDEAKOS015894486NS00074230METHYL 4-AMINOBUTANOATE HYDROCHLORIDEH-γ-Abu-OMe.HCl4-Aminobutyric acid methyl ester HCl>=99.0% (AT)4-Abu-ome.HCLH-GABA-Ome.HClL-γ-Abu-OMe·HCl
Show more names
L-4-Abu-Ome.Hcl3-TriacetoxypropaneMethyl 4-aminobutyrate HCl
Database identifiers
- CAS
13031-60-2- PubChem CID
- 25623
Properties
Computed structural properties
- Topological polar surface area
- 53.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 72.8
Physicochemical properties
- Melting point
- 120 · 120-125 °C(lit.)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 3558996 · 3558996
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H
- InChIKey
- WPGPRLVPWACBHW-UHFFFAOYSA-N
- SMILES
- C(=O)(OC)CCCN.Cl
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 43 reports by companies from 6 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
- F
- 3
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- ES7065000
- hs_code
- 2922498590
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
UsesMethyl 4-aminobutyrate, HCl
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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