Basic information
- 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 properties
- 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
- Powder or Flakes
- color
- White to creamy
- Water Solubility
- slightly soluble
- Sensitive
- Air Sensitive
- BRN
- 395163 · 395163
- Stability
- Hygroscopic
- InChI
- 1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
- InChIKey
- OPHQOIGEOHXOGX-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cc(OC)c(OC)c(OC)c1
- LogP
- 1.39 · 1.390
- CAS DataBase Reference
- 86 · 86-81-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 86 YD76N6 · WL86YD76N6
- NIST Chemistry Reference
- 3 · Benzaldehyde, 3,4,5-trimethoxy-(86-81-7)
- EPA Substance Registry System
- 3 · Benzaldehyde, 3,4,5-trimethoxy- (86-81-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P261-P271
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34
- Safety Statements
- 22 · 22-24/25-45-36/37/39-27-26
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- RTECS
- 8462000 · CU8462000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29124900 · 29124900
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
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
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 22-24/25-45-36/37/39-27-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P280-P261-P271
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
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Related reactions
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