Basic information
- CAS
71648-42-5- Standard SMILES
CCC(C=CC(C)=O)CC- InChIKey
MTNXTOAQNAWJRM-UHFFFAOYSA-N- Molecular formula
- C9H16O
- Average molar mass
- 140.22 g/mol
- Monoisotopic mass
- 140.12011513
Overview
3-Hepten-2-one, 5-ethyl- has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- 3-Hepten-2-one, 5-ethyl-
- IUPAC
- 5-ethylhept-3-en-2-one
- English name
- 5-Ethyl-3-hepten-2-one
- Molecular formula
- C9H16O
- Molecular weight
- 140.22
Names & synonyms
71648-42-5DTXSID6072398NSC 82314RefChem:94014DTXCID00470803-Hepten-2-one, 5-ethyl-5-Ethyl-3-hepten-2-oneSCHEMBL8580321AKOS017413537
Database identifiers
- CAS
71648-42-5- PubChem CID
- 98145
- DTXSID
DTXSID6072398- EC Number
- 633-248-9
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 77 · 77-83 °C(Press: 13 Torr)
- Density
- 0.9181 g/cm3 · 0.9181 g/cm3
- EPA Substance Registry System
- 3 · 3-Hepten-2-one, 5-ethyl- (71648-42-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- TSCA
- TSCA listed
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Hepten-2-one, 5-ethyl-: INACTIVE
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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