Basic information
- CAS
57598-80-8- Standard SMILES
CC(=O)C=Cc1c[nH]c2ccccc12- InChIKey
YJRJWAUDTYJBNF-UHFFFAOYSA-N- Molecular formula
- C12H11NO
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.08406397
Names & identifiers
- Preferred name
- 3-Buten-2-one, 4-(1H-indol-3-yl)-, (E)-
- IUPAC
- 4-(1H-indol-3-yl)but-3-en-2-one
- English name
- (3E)-4-(1H-indol-3-yl)but-3-en-2-one
- Molecular formula
- C12H11NO
- Molecular weight
- 185.22
Names & synonyms
4-(1H-indol-3-yl)but-3-en-2-one3-Buten-2-one, 4-(1H-indol-3-yl)-, (E)-SCHEMBL3193708SCHEMBL7594725SCHEMBL7594727SCHEMBL7594750DTXSID90353017YJRJWAUDTYJBNF-UHFFFAOYSA-N4-(1H-Indol-3-yl)-but-3-en-2-one(3E)-4-(1H-indol-3-yl)but-3-en-2-one3-Buten-2-one, 4-(1H-indol-3-yl)-, (3E)-(3E)-4-(1H-indol-3-yl)but-3-en-2-one, 10 mM in DMSO
Database identifiers
- CAS
57598-80-8- PubChem CID
- 736404
- DTXSID
DTXSID90353017
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 152 · 152-154 °C
- Boiling point
- 401.1 · 401.1±20.0 °C(Predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- pka
- 16.1 · 16.10±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-(Indol-3-yl)-(3E)-buten-2-one is an aromatic compound that can be found in Tedania ignis[1].
Suppliers5 total
銳迪國際科技有限公司18024082417 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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