Basic information
- CAS
86-51-1- Standard SMILES
COc1cccc(C=O)c1OC- InChIKey
JIVGSHFYXPRRSZ-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
O-Veratraldehyde is a dimethoxybenzene.
Names & identifiers
- Preferred name
- 2,3-Dimethoxybenzaldehyde
- IUPAC
- 2,3-dimethoxybenzaldehyde
- English name
- 2,3-Dimethoxybenzaldehyde
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
2,3-Dimethoxybenzaldehydeo-VeratraldehydeBenzaldehyde, 2,3-dimethoxy-5,6-DimethoxybenzaldehydeVERATRALDEHYDE, O-EINECS 201-677-78ALP3SY00LNSC 403661AI3-00141NSC-6314NSC-51953UNII-8ALP3SY00L
Show more names
2-VERATRALDEHYDE4-DiethoxybenzeneAKOS BBS-00003161OrthoveratraldehydeO-VERATRIC ALDEHYDE2,3-DimethoxybenzaldLABOTEST-BB LT009323253-DiMethoxybenzaldehyde
NSC-403661DTXSID802353332-Hydroxy-3-methoxybenzaldehyde, methyl etheroVeratraldehydeoVeratraldehyde (8CI)RefChem:81799o-Veratraldehyde (8CI)Benzaldehyde, 2,3dimethoxy
Database identifiers
- CAS
86-51-1- PubChem CID
- 66581
- DTXSID
DTXSID80235333- ChEMBL
CHEMBL3039102- ChEBI
CHEBI:228697- UNII
- 8ALP3SY00L
- EC Number
- 201-677-7
- Nikkaji
- J96.722J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzaldehydes
Physical DescriptionOff-white or yellow moist crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 48 · 48-52 °C (lit.)
- Boiling point
- 137 °C/12 · 137 °C/12 mmHg (lit.)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Solubility in methanol with almost transparency.
- form
- Crystalline Powder, Crystals, and/or Chunks
- color
- Off-white to beige
- Sensitive
- Air Sensitive
- BRN
- 908264 · 908264
- InChI
- 1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3
- InChIKey
- JIVGSHFYXPRRSZ-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cccc(OC)c1OC
- LogP
- 1.63 · 1.630 (est)
- CAS DataBase Reference
- 86 · 86-51-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 ALP3SY00L · 8ALP3SY00L
- NIST Chemistry Reference
- 2 · Benzaldehyde, 2,3-dimethoxy-(86-51-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 5732000 · CU5732000
- Hazard Note
- Irritant
- HS Code
- 29124900 · 29124900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzaldehyde, 2,3-dimethoxy-
Benzaldehyde, 2,3-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Vanillin, Syringaldehyde, and 2-Methoxybenzaldehyde.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CU5732000
- hs_code
- 29124900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Description2,3-Dimethoxybenzaldehyde, commonly known as o-veratrol, is an important aromatic aldehyde compound. Its structure is characterized by two methoxy substituents and one aldehyde group at the ortho (2 and 3) positions of the benzene ring. Due to its unique chemical structure, this compound occupies a central position in the field of pharmaceutical intermediates, especially as a key precursor in the synthesis of berberine. Furthermore, it possesses significant biological activities, such as antifungal and antiviral effects.
Uses2,3-Dimethoxybenzaldehyde possess antifungal activity of redox-active benzaldehydes that target cellular antioxidation. It could function as chemosensitizing agents in concert with conventional drugs to improve antifungal efficacy.
UsesA benzaldehyde derivative that may possess antifungal activity of redox-active benzaldehydes that target cellular antioxidation. It could function as chemosensitizing agents in concert with convention al drugs or fungicides to improve antifungal efficacy.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
76 records
Compound notes
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