Ethyl 3-aminobutyrate

HCID 98103CAS 5303-65-1

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Basic information

Standard SMILES: CCOC(=O)CC(C)N
InChIKey: HHIOOBJZIASBFF-UHFFFAOYSA-N
Molecular formula: C6H13NO2
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.09462866

Names & identifiers

Preferred name: Ethyl 3-aminobutyrate
IUPAC: ethyl 3-aminobutanoate
English name: ETHYL 3-AMINOBUTYRATE
Molecular formula: C6H13NO2
Molecular weight: 131.17

Names & synonyms

Ethyl 3-aminobutyrate5303-65-1EINECS 226-153-5NSC 77084RefChem:138677226-153-5ethyl 3-aminobutanoateButanoic acid, 3-amino-, ethyl esterethyl-3-AMINOBUTYRATEMFCD00008086(R)-3-Aminobutyricacidethylester(R)-3-Aminobutyric acid ethyl ester

Show more names

RARECHEM AK ET C012Ethyl beta-aminobutyrate3-Aminobutyric acid ethyl ester3-Aminobutanoic acid ethyl esterETHYL 3-AMINOBUTYRATE, TECH., 90%Ethyl 3-aMinobutyrate technical grade, 90%

ethyl 3-amino-n-butyrateSCHEMBL8851311SCHEMBL279964033-amino-butyric acid ethyl esterDTXSID401314973ALBB-017787NSC77084NSC-77084

Database identifiers

CAS: 5303-65-1
PubChem CID: 98103
DTXSID: DTXSID401314973
EC Number: 226-153-5
Nikkaji: J297.989F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 93.1

Physicochemical properties

Boiling point: 60 · 60-61 °C/13 mmHg (lit.)
Density: 0.894 g/mL · 0.894 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4241(lit.)
Flash point: 108 °F · 108 °F
storage temp.: -20 °C · -20°C
solubility: Chloroform (Slightly), Methanol (Sparingly)
form: Oil
pka: 8.84 · 8.84±0.10(Predicted)
color: Colourless
InChI: InChI=1S/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3
InChIKey: HHIOOBJZIASBFF-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(N)C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36/37/39
RIDADR: 3272 · UN 3272 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2922498590 · 2922498590
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.