CAS 68165-06-0 3-Pyrrolidone, 1-methyl- (HCID 144283)

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Basic information

CAS: 68165-06-0
Standard SMILES: CN1CCC(=O)C1
InChIKey: SLPUTJFVMJPMKV-UHFFFAOYSA-N
Molecular formula: C5H9NO
Average molar mass: 99.13 g/mol
Monoisotopic mass: 99.06841391

Names & identifiers

Preferred name: 3-Pyrrolidone, 1-methyl-
IUPAC: 1-methylpyrrolidin-3-one
English name: 1-Methylpyrrolidin-3-one
Molecular formula: C5H9NO
Molecular weight: 99.13

Names & synonyms

68165-06-03-Pyrrolidone, 1-methyl-DTXSID80218343RefChem:282475DTXCID001408341-Methylpyrrolidin-3-one1-methyl-3-pyrrolidinone3-Pyrrolidinone, 1-methyl-1-methyl-3-pyrrolidoneMFCD099917061-Methyl-pyrrolidin-3-one1-Methyl-3-pyrrolidinone, 97%

Show more names

N-Methylpyrrolidin-3-oneN-methyl-3-pyrolidineone4,4'-Diamino-3,3'-biphenyldiol

AC-7086PB26542CS-00435791METHYL-3-PYRROLIDINONE1-MethylpyrrolidiFT-0650378SCHEMBL419378SCHEMBL3431850

Database identifiers

CAS: 68165-06-0
PubChem CID: 144283
DTXSID: DTXSID80218343
EC Number: 633-265-1
Nikkaji: J3.285.309I

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 90.1

Physicochemical properties

Boiling point: 185.62 °C · 185.62°C (rough estimate)
Density: 0.984 g/mL · 0.984 g/mL at 25 °C
refractive index: 20 · n20/D1.451
Flash point: 42 ° · 42°(108°F)
storage temp.: -20 °C · -20°C
pka: 6.51 · 6.51±0.20(Predicted)
InChI: InChI=1S/C5H9NO/c1-6-3-2-5(7)4-6/h2-4H2,1H3
InChIKey: SLPUTJFVMJPMKV-UHFFFAOYSA-N
SMILES: N1(C)CCC(=O)C1
CAS DataBase Reference: 68165 · 68165-06-0
NIST Chemistry Reference: 3 · 3-Pyrrolidone, 1-methyl-(68165-06-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS07
Signal word: Danger
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P272, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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

Safety data

wgk: 2
ridadr: UN 1993C 3 / PGIII
hs_code: 2933998090
risk_code: 10-37/38-41-43
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
target organs: Respiratory system
Hazard statements: H226-H315-H317-H318-H335
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P210-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338