Basic information
- CAS
23513-13-5- Standard SMILES
CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1- InChIKey
OQWKEEOHDMUXEO-BQYQJAHWSA-N- Molecular formula
- C17H24O3
- Average molar mass
- 276.4 g/mol
- Monoisotopic mass
- 276.17254463
Overview
[6]-Shogaol is a monomethoxybenzene, a member of phenols and an enone.
Names & identifiers
- Preferred name
- Shogaol
- IUPAC
- (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
- English name
- (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
- Molecular formula
- C17H24O3
- Molecular weight
- 276.37
Names & synonyms
6-ShogaolShogaolenexasogaol23513-13-5(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-oneTrans-6-Shogaol83DNB5FIRF4-DECEN-3-ONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-NSC-7523894-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (E)DTXSID301336611enexasogaolum
Show more names
Enexasogaol (6-Shogaol)4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-
RefChem:49510DTXCID5010327066-Shogaol (constituent of ginger)Shogaol (6-Shogaol)(4E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one(E)-1-(4-Hydroxy-3- methoxyphenyl)dec-4-en-3-oneCHEMBL259486-Shogaol (constituent of ginger) [DSC]
Database identifiers
- CAS
23513-13-5、555-66-8- PubChem CID
- 5281794
- DTXSID
DTXSID301336611- ChEMBL
CHEMBL25948- ChEBI
CHEBI:10138- UNII
- 83DNB5FIRF
- Nikkaji
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Boiling point
- 427.5 · 427.5±35.0 °C(Predicted)
- Density
- 1.033 · 1.033±0.06 g/cm3(Predicted)
- pka
- 10.01 · 10.01±0.20(Predicted)
- FDA UNII
- 83 DNB5FIRF · 83DNB5FIRF
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Suppliers5 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海纽雀客生物科技有限公司13916276291 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
Additional notes
DefinitionChEBI: [6]-Shogaol is a monomethoxybenzene, a member of phenols and an enone.
Related reactions
4 records
Compound notes
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