3,4,5-Trimethoxybenzaldehyde
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Basic information
- CAS
86-81-7- Standard SMILES
COc1cc(C=O)cc(OC)c1OC- InChIKey
OPHQOIGEOHXOGX-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Overview
3,4,5-trimethoxybenzaldehyde has been reported in Zanthoxylum ailanthoides, Acorus calamus, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxybenzaldehyde
- IUPAC
- 3,4,5-trimethoxybenzaldehyde
- English name
- 3,4,5-Trimethoxybenzaldehyde
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
3,4,5-TRIMETHOXYBENZALDEHYDE86-81-7Benzaldehyde, 3,4,5-trimethoxy-WL86YD76N6NSC-16692DTXSID4058948RefChem:485764DTXCID9048514201-701-6MFCD000033643,4,5-trimethoxy-benzaldehydeNSC 16692
Show more names
TMBATrimetazidine Impurity 92.3.4-TrihyroxybenzaldehydeAKOS 214-88AKOS BBS-00003169OTAVA-BB BB7018801952LABOTEST-BB LT009314533,4,5-TrimethoxybenzaL
3,4,5-trimethoxy benzaldehydeEINECS 201-701-6BRN 0395163UNII-WL86YD76N6BENZALDEHYDE,3,4,5-TRIMETHOXY-AI3-36673NSC16692Trimethoprim Intermediates
Database identifiers
- CAS
86-81-7- PubChem CID
- 6858
- DTXSID
DTXSID4058948- ChEMBL
CHEMBL3577781- UNII
- WL86YD76N6
- EC Number
- 201-701-6
- Nikkaji
- J47.615C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzaldehydes
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor Pressure0.00113 [mmHg]
Physical DescriptionLight yellow flakes; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 72 · 72-74 °C (lit.)
- Boiling point
- 163 · 163-165 °C/10 mmHg (lit.)
- Density
- 1.2166 · 1.2166 (rough estimate)
- refractive index
- 1.555 · 1.5550 (estimate)
- Flash point
- 163 · 163-165°C/10mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- form
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 12.5% (1 of 8) of reports.
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzaldehyde, 3,4,5-trimethoxy-
Status: Active Update: 27-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34975
Benzaldehyde, 3,4,5-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CU8462000
- ridadr
- UN2811
- hs_code
- 29124900
- risk_code
- 36/37/38-34
- Signal word
- Warning
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 3,4,5-trimethoxy-: ACTIVE
Applications
Uses3,4,5-Trimethoxybenzaldehyde (cas# 86-81-7) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
294 records
Compound notes
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