Basic information
- CAS
932-16-1- Standard SMILES
CC(=O)c1cccn1C- InChIKey
NZFLWVDXYUGFAV-UHFFFAOYSA-N- Molecular formula
- C7H9NO
- Average molar mass
- 123.15 g/mol
- Monoisotopic mass
- 123.06841391
Overview
1-methyl-2-acetylpyrrole is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
Names & identifiers
- Preferred name
- 2-Acetyl-1-methylpyrrole
- IUPAC
- 1-(1-methylpyrrol-2-yl)ethanone
- English name
- 2-Acetyl-1-methylpyrrole
- Molecular formula
- C7H9NO
- Molecular weight
- 123.15
Names & synonyms
2-Acetyl-1-methylpyrrole932-16-11-(1-Methyl-1H-pyrrol-2-yl)ethanone1-(1-Methylpyrrol-2-yl)ethanone1-Methyl-2-acetylpyrrole2-Acetyl-N-methylpyrrole1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-oneETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-Methyl 1-methylpyrrol-2-yl ketone2-acetyl-1-methyl pyrroleFEMA No. 3184CHEBI:59982
Show more names
FEMA 3184METHYL 1-METHYL-2-PYRROLYL KETONEFEMA NUMBER 31842-ACETYL-1-METHYLPYROLE
NSC-872396712EFN084DTXSID6022139RefChem:462813DTXCID902139213-247-6N-Methyl-2-acetylpyrroleMFCD00003089
Database identifiers
- CAS
932-16-1- PubChem CID
- 61240
- DTXSID
DTXSID6022139- ChEBI
CHEBI:59982- UNII
- 6712EFN084
- EC Number
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 22 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.037-1.043
Flavoring AgentsEU Flavoring substances
SolubilitySoluble (in ethanol)
Boiling Point
200.00 to 202.00 °C. @ 760.00 mm Hg
200-202 °C
Refractive Index1.539-1.545
Physical DescriptionColourless to yellowish liquid; Earthy aroma
Physicochemical properties
- Boiling point
- 200 · 200-202 °C (lit.)
- Density
- 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(1-methyl-1H-pyrrol-2-yl)-: INACTIVE
Applications
DescriptionMay be prepared from Af-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.
OccurrenceReported found as a component in coffee aroma, asparagus, crispbread, cooked beef, black tea, okra and clam.
Uses2-Acetyl-1-methylpyrrole was employed as model pyrrole to investigate the antioxidative activity of nonenzymatic browning reactions. It was employed as catalyst for the sulfonylation of spectinomycin.
General DescriptionReduction of 2-acetyl-1-methylpyrrole with sodium borohydride has been investigated.
Preparation methods
PreparationFrom N-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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