Basic information
- CAS
79786-40-6- Standard SMILES
COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1- InChIKey
LLLIKVGWTVPYAL-UHFFFAOYSA-N- Molecular formula
- C17H14O4
- Average molar mass
- 282.29 g/mol
- Monoisotopic mass
- 282.08920892
Overview
6-methoxy-2-(3-methoxyphenyl)-1-benzopyran-4-one is an ether and a member of flavonoids.
Names & identifiers
- Preferred name
- 6,3'-Dimethoxyflavone
- IUPAC
- 6-methoxy-2-(3-methoxyphenyl)chromen-4-one
- English name
- 6,3'-DIMETHOXYFLAVONE
- Molecular formula
- C17H14O4
- Molecular weight
- 282.29
Names & synonyms
6,3'-DIMETHOXYFLAVONE79786-40-6DTXSID503502644H-1-Benzopyran-4-one, 6-methoxy-2-(3-methoxyphenyl)-RefChem:103731DTXCID10301333836-839-171592-46-6LLLIKVGWTVPYAL-UHFFFAOYSA-N6-methoxy-2-(3-methoxyphenyl)chromen-4-oneMFCD001434894H-1-Benzopyran-4-one,6-methoxy-2-(3-methoxyphenyl)-
Show more names
KBio2_003693Spectrum_000645SpecPlus_0001606,3'-dimethoxy flavoneSpectrum2_000031Spectrum3_001624Spectrum4_001729Spectrum5_000498
Database identifiers
- CAS
79786-40-6- PubChem CID
- 676293
- DTXSID
DTXSID50350264- ChEMBL
CHEMBL3039144- ChEBI
CHEBI:107657- EC Number
- 836-839-1
- Nikkaji
- J3.582.267D
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 417
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Collision Cross Section
160.81 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
162.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- form
- solid
- InChI
- 1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3
- InChIKey
- LLLIKVGWTVPYAL-UHFFFAOYSA-N
- SMILES
- COc1cccc(c1)C2=CC(=O)c3cc(OC)ccc3O2
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
Chemistry & industry
Applications
Uses6,3'-Dimethoxyflavone is the pyrolytic compound of Lignin (HY-111830)[1].
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
资川生化科技(苏州)有限公司0512-66317708 13372112871 · [email protected]
Additional notes
DefinitionChEBI: 6-methoxy-2-(3-methoxyphenyl)-1-benzopyran-4-one is a member of flavonoids and an ether.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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