Basic information
- CAS
19005-95-9- Standard SMILES
CC(=O)c1c(C)[nH]c(C)c1C- InChIKey
XVBRWTVSTZYJIB-UHFFFAOYSA-N- Molecular formula
- C9H13NO
- Average molar mass
- 151.21 g/mol
- Monoisotopic mass
- 151.09971404
Names & identifiers
- Preferred name
- 3-Acetyl-2,4,5-trimethylpyrrole
- IUPAC
- 1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethanone
- English name
- Methyl(2,4,5-trimethyl-1H-pyrrol-3-yl) ketone
- Molecular formula
- C9H13NO
- Molecular weight
- 151.21
Names & synonyms
19005-95-93-acetyl-2,4,5-trimethylpyrrole1-(2,4,5-trimethyl-1H-pyrrol-3-yl)ethan-1-one3-Acetyl-2,4,5-trimethyl-pyrroleKETONE, METHYL 2,4,5-TRIMETHYLPYRROL-3-YLMethyl 2,4,5-trimethylpyrrol-3-yl ketoneW5UKK6E72SBRN 0112922DTXSID101724695-21-07-00249 (Beilstein Handbook Reference)RefChem:496569DTXCID8094960
Show more names
1-(2,4,5-trimethyl-1H-pyrrol-3-yl)-Ethanone
855-908-71-(2,4,5-Trimethyl-1H-pyrrol-3-yl)ethanone792847-60-0Ethanone, 1-(2,4,5-trimethyl-1H-pyrrol-3-yl)-1-(Trimethyl-3H-pyrrol-3-ylidene)ethan-1-ol(E)-1-(2,4,5-Trimethyl-3H-pyrrol-3-ylidene)ethan-1-olUNII-W5UKK6E72SMethyl(2,4,5-trimethyl-1H-pyrrol-3-yl) ketone
Database identifiers
- CAS
19005-95-9- PubChem CID
- 29375
- DTXSID
DTXSID10172469- UNII
- W5UKK6E72S
- EC Number
- 855-908-7
- Nikkaji
- J62.535C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 209 · 209-210 °C
- Boiling point
- 273.23 °C · 273.23°C (rough estimate)
- Density
- 1.0406 · 1.0406 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- pka
- 17.13 · 17.13±0.50(Predicted)
- FDA UNII
- 5 UKK6E72S · W5UKK6E72S
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers2 total
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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