4-Amino-3-penten-2-one

HCID 136873

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Basic information

CAS: 1118-66-7
Standard SMILES: CC(=O)C=C(C)N
InChIKey: OSLAYKKXCYSJSF-UHFFFAOYSA-N
Molecular formula: C5H9NO
Average molar mass: 99.13 g/mol
Monoisotopic mass: 99.06841391

Names & identifiers

Preferred name: 4-Amino-3-penten-2-one
IUPAC: 4-aminopent-3-en-2-one
English name: 4-Amino-3-penten-2-one
Molecular formula: C5H9NO
Molecular weight: 99.13

Names & synonyms

4-Amino-3-penten-2-oneDTXSID101314617RefChem:517854DTXCID301744436627-905-94-aminopent-3-en-2-one1118-66-73-Penten-2-one, 4-amino-4-Amino-pent-3-en-2-one2-amino-2-penten-4-one2-aminopent-2-en-4-one2-amino-2-pentene-4-one

Show more names

ACETYLACETONAMINEFLUORAL-PFluoral-P,98%Fluoral-P ACETYLACETONE IMINETIMTEC-BB SBB0079453-Penten-2-one,4-amino-4-Aminopent-3-en-2-one 98%

2-amino-4-oxo-2-penteneSCHEMBL681012orb3023432SCHEMBL1377795SCHEMBL10335792SCHEMBL12579966SCHEMBL27696558OSLAYKKXCYSJSF-UHFFFAOYSA-N

Database identifiers

CAS: 1118-66-7
PubChem CID: 136873
DTXSID: DTXSID101314617
EC Number: 627-905-9

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 38 °C · 38 °C
Boiling point: 130 · 130-131 °C
Density: 1.0343 · 1.0343 (rough estimate)
refractive index: 1.437 · 1.4370 (estimate)
Flash point: 209 · 209-213°C
storage temp.: 2 · 2-8°C
pka: 5.93 · 5.93±0.70(Predicted)
form: powder to crystal
color: White to Orange to Green
Water Solubility: Insoluble
BRN: 1209344 · 1209344
InChI: 1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3
InChIKey: OSLAYKKXCYSJSF-UHFFFAOYSA-N
SMILES: CC(N)=CC(C)=O
CAS DataBase Reference: 1118 · 1118-66-7(CAS DataBase Reference)
FDA UNII: 3 D6PC4RJF · E3D6PC4RJF
NIST Chemistry Reference: 3 · 3-Penten-2-one, 4-amino-(1118-66-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 36 · 36/37/39-26-22
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29223990 · 29223990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.