Basic information
- CAS
2092-49-1- Standard SMILES
COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O- InChIKey
NSTQUZVZBUTVPY-UHFFFAOYSA-N- Molecular formula
- C16H14O6
- Average molar mass
- 302.28 g/mol
- Monoisotopic mass
- 302.07903816
Names & identifiers
- Preferred name
- Divanillin
- IUPAC
- 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
- English name
- 6,6'-DIHYDROXY-5,5'-DIMETHOXY-[1,1'-BIPHENYL]-3,3'-DICARBOXALDEHYDE
- Molecular formula
- C16H14O6
- Molecular weight
- 302.28
Names & synonyms
2092-49-1DehydrodivanillinDivanillin5,5'-Bivanillin3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde[1,1'-Biphenyl]-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-29PYY1H4BTNSC-16723FEMA NO. 41073,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-DTXSID30862830(1,1'-Biphenyl)-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-
Show more names
Dehydrovanillin6 6'-DIHYDROXY-5 5'-DIMETHOXY-(1 1'-BIP&6,6'-dihydroxy-5,5'-dimethoxy-(1,1'-biphen -yl)-35,5'-Dimethoxy-6,6'-dihydroxybiphenyl-3,3'-dicarbaldehyde2,2'-Dihydroxy-3,3'-dimethoxy-1,1'-biphenyl-5,5'-dicarbaldehyde
RefChem:589868DTXCID508115476,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarbaldehydeMFCD001568886,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarboxaldehydeDehydrodivanillin (~90%, contains up to 10% unknown inorganics)6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-dicarboxaldehyde6,6'-DIHYDROXY-5,5'-DIMETHOXY-[1,1'-BIPHENYL]-3,3'-DICARBALDEHYDE
Database identifiers
- CAS
2092-49-1- PubChem CID
- 95086
- DTXSID
DTXSID30862830- ChEMBL
CHEMBL41304- UNII
- 29PYY1H4BT
- EC Number
- 639-022-6
- Nikkaji
- J104.111H
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 351
Experimental & physicochemical properties
Solubility
Practically insoluble to insoluble in water; soluble in benzyl alcohol
Soluble (in ethanol)
Melting Point315.00 °C. @ 760.00 mm Hg
Physical DescriptionWhite solid; Fruity vanilla aroma
Physicochemical properties
- Melting point
- 315 °C · 315 °C(lit.)
- Boiling point
- 486.3 · 486.3±45.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- FEMA
- 4107 · 4107 | DIVANILLIN
- FLAVIS Number
- 5.221 · 05.221 | 6,6'-Dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO (Slightly), Ethanol (Slightly, Heated), Methanol (Slightly)
- form
- Solid
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 (99.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 153 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesAcute Tox. 4 (99.3%)；Eye Irrit. 2 (100%)
Regulatory information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Safety data
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Applications
UsesDehydrodivanillin is used as a reactant in the preparation of antioxidant phenolic diaryl hydrazones as antiangiogenic agents for atherosclerosis therapy. Also used as a taste enhancer.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers44 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
3 records
Compound notes
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