N-Isopropylbutyrolactam
Basic information
- CAS
3772-26-7- Standard SMILES
CC(C)N1CCCC1=O- InChIKey
GHELJWBGTIKZQW-UHFFFAOYSA-N- Molecular formula
- C7H13NO
- Average molar mass
- 127.18 g/mol
- Monoisotopic mass
- 127.09971404
Names & identifiers
- Preferred name
- N-Isopropylbutyrolactam
- IUPAC
- 1-propan-2-ylpyrrolidin-2-one
- English name
- N-Isopropyl-2-pyrrolidone
- Molecular formula
- C7H13NO
- Molecular weight
- 127.18
Names & synonyms
3772-26-7n-isopropyl-2-pyrrolidone1-Isopropyl-2-pyrrolidinone1-(Isopropyl)pyrrolidin-2-one2-Pyrrolidinone, 1-(1-methylethyl)-N-IsopropylbutyrolactamN-Isopropylpyrrolidinone1-(1-Methylethyl)-2-pyrrolidinone2-Pyrrolidinone, 1-isopropyl-BRN 0109977EINECS 223-215-33N3SEH298Z
Show more names
N-Isopropl pyrrolidoneN-Isopropyl PyrrolidoneN-Isopropylpyrrolizinone1-isopropyl-2-pyrrolidone1-isopropyl-2-pyrrolidinon1-Isopropyl-2-pyrrolizinone
DTXSID2063183RefChem:830192DTXCID3039400223-215-31-isopropylpyrrolidin-2-one1-propan-2-ylpyrrolidin-2-one1-(propan-2-yl)pyrrolidin-2-oneMFCD00015398
Database identifiers
- CAS
3772-26-7- PubChem CID
- 77392
- DTXSID
DTXSID2063183- UNII
- 3N3SEH298Z
- EC Number
- 223-215-3
- Nikkaji
- J217.671H
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Melting point
- 18 °C · 18°C
- Boiling point
- 218 ℃ · 218℃
- Density
- 0.99 · 0.990
- refractive index
- 1.463 · 1.4630
- Flash point
- 31 ℃ · 31℃
- pka
- -0.47 · -0.47±0.20(Predicted)
- FDA UNII
- 3 N3SEH298Z · 3N3SEH298Z
- EPA Substance Registry System
- 2 · 2-Pyrrolidinone, 1-(1-methylethyl)- (3772-26-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- TSCA
- TSCA listed
- Toxicity
- 50 · rat,LD50,oral,2900mg/kg (2900mg/kg),GASTROINTESTINAL: OTHER CHANGESKIDNEY, URETER, AND BLADDER: OTHER CHANGES LIVER: OTHER CHANGES,Food and Chemical Toxicology. Vol. 26, Pg. 475, 1988.
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationSP - indicates a substance that is identified in a proposed Significant New Use Rule.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Toxicity
- rat,LD50,oral,2900mg/kg (2900mg/kg),GASTROINTESTINAL: OTHER CHANGESKIDNEY, URETER, AND BLADDER: OTHER CHANGES LIVER: OTHER CHANGES,Food and Chemical Toxicology. Vol. 26, Pg. 475, 1988.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Pyrrolidinone, 1-(1-methylethyl)-: ACTIVE
Applications
UsesN-ISOPROPYL-2-PYRROLIDONE is used as a starting material for fragrances, synthetic naproxen, and family planning drugs.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
1 records
Compound notes
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