2-Pyrrolidinone, 1-butyl-
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Basic information
- CAS
3470-98-2- Standard SMILES
CCCCN1CCCC1=O- InChIKey
BNXZHVUCNYMNOS-UHFFFAOYSA-N- Molecular formula
- C8H15NO
- Average molar mass
- 141.21 g/mol
- Monoisotopic mass
- 141.1153641
Names & identifiers
- Preferred name
- 2-Pyrrolidinone, 1-butyl-
- IUPAC
- 1-butylpyrrolidin-2-one
- English name
- 1-Butylpyrrolidin-2-one
- Molecular formula
- C8H15NO
- Molecular weight
- 141.21
Names & synonyms
1-Butylpyrrolidin-2-one3470-98-21-Butyl-2-pyrrolidinoneN-Butylpyrrolidone2-PYRROLIDINONE, 1-BUTYL-N-ButylpyrrolidinoneN-Butyl-2-pyrrolidoneBRN 0111543EINECS 222-437-8DTXSID80188254EC 222-437-8RefChem:483478
Show more names
1-N-BUTYL-2-PYRROLIDONEButylpyrrolidon1-Butyl pyrrolidone
DTXCID10110745222-437-81-Butyl-2-pyrrolidoneMFCD000208761-Butyl-2-pyrrolidioneN-Butyl-2-pyrrolidinoneBUTYLPYRROLIDONE1-Butyl-2-pyrrolidine
Database identifiers
- CAS
3470-98-2- PubChem CID
- 18984
- DTXSID
DTXSID80188254- UNII
- 5FU36P2R8D
- EC Number
- 222-437-8
- Nikkaji
- J117.008B
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
Physical DescriptionCBI; Liquid
Physicochemical properties
- Boiling point
- 137 °C · 137 °C / 28mmHg
- Density
- 0 · 0,96 g/cm3
- vapor pressure
- 13 Pa · 13Pa at 25℃
- refractive index
- 1.464 to · 1.4640 to 1.4660
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly)
- form
- Oil
- pka
- -0.41 · -0.41±0.20(Predicted)
- color
- Colourless
- Water Solubility
- 1000 g/L · 1000g/L at 20℃
- InChI
- InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3
- InChIKey
- BNXZHVUCNYMNOS-UHFFFAOYSA-N
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
H302 (85.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 277 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Pyrrolidinone, 1-butyl-
2-Pyrrolidinone, 1-butyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pyrrolidinone, 1-butyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 1-butylpyrrolidin-2-one (EC: 222-437-8)
2-Pyrrolidinone, 1-butyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationAssessment (Certificate) - 2-Pyrrolidinone, 1-butyl-: Health and Environment
Hazard Classes and CategoriesAcute Tox. 4 (85.2%)
Safety data
- tsca
- TSCA listed
- rtecs
- UY5746000
- hs_code
- 2933790030
- Toxicity
- mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),BEHAVIORAL: ANTIPSYCHOTICBEHAVIORAL: ATAXIA,Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1058, 1971.
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSolvent
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
2-Pyrrolidinone, 1-butyl-: ACTIVE
Applications
Uses1-Butyl-2-pyrrolidone is an important pyrrolidone derivative with a variety of applications, particularly in organic synthesis, the dye industry, and as an organic solvent. This substance can participate in various reactions, such as carbonyl addition and esterification, and is often used to construct complex organic molecular structures. Due to its pyrrole ring structure, 1-Butyl-2-pyrrolidone exhibits high polarity, making it a suitable solvent in many organic reactions.
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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