Basic information
- CAS
36700-45-5- Standard SMILES
CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1- InChIKey
OQWKEEOHDMUXEO-UHFFFAOYSA-N- Molecular formula
- C17H24O3
- Average molar mass
- 276.4 g/mol
- Monoisotopic mass
- 276.17254462
Names & identifiers
- Preferred name
- (6)-Shogaol
- IUPAC
- 1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
- English name
- 8-SHOGAOL
- Molecular formula
- C19H28O3
- Molecular weight
- 304.42
Names & synonyms
DTXSID10873727RefChem:1050642DTXCID001011951(6)-Shogaol555-66-81-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-oneMFCD01736094[6]-Shogaol;6-Shogaoltrans-6-Shogaol;(E)-[6]-Shogaol6-Shogaol?SCHEMBL49054orb1222042
Show more names
8-SHOGAOL8-ShogaoI8-Shogaol-RM8-gingerenol[8]-Shogaol (Standard)[8]-Shogaol, 10 mM in DMSO1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one1-(4-Hydroxy-3-methoxyphenyl)dodec-4-en-3-one4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
SCHEMBL29423038HMS3874F13AKOS028108461S90431-(4-hydroxy-3-methoxy-phenyl)dec-4-en-3-one
Database identifiers
- CAS
36700-45-5、555-66-8- PubChem CID
- 11152
- DTXSID
DTXSID10873727- EC Number
- 664-006-0
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
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 452.3 · 452.3±35.0 °C(Predicted)
- Density
- 1.013 · 1.013±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in chloroform and methanol;
- pka
- 10.01 · 10.01±0.20(Predicted)
- form
- liquid
- color
- Colorless - yellowish viscous
- Water Solubility
- insoluble in water
- Major Application
- food and beverages
- InChI
- InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3
- InChIKey
- LGZSMXJRMTYABD-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(O)C(OC)=C1)CC(=O)C=CCCCCCCC
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses8-Shogaol is a component of ginger (Zingiber officinale) and maintains anti-inflammatory activity as a cyclooxygenase-2 inhibitor.
Suppliers100 total
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
江苏永健医药科技有限公司17701422015 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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