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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 6858Generated: October 23, 2026

3,4,5-Trimethoxybenzaldehyde

TMBA · Benzaldehyde, 3,4,5-trimethoxy- · Trimetazidine Impurity 9 · 2.3.4-Trihyroxybenzaldehyde · NSC 16692 · AKOS 214-88 · AKOS BBS-00003169 · OTAVA-BB BB7018801952

https://huagongshe.com/en/chemical/6858

3,4,5-Trimethoxybenzaldehyde molecular structure

Identifiers & Physical Properties

CAS No.86-81-7
Molecular formulaC10H12O4
Average molar mass196.2 g/mol
Monoisotopic mass196.07355886 g/mol
SMILESCOc1cc(C=O)cc(OC)c1OC
InChIKeyOPHQOIGEOHXOGX-UHFFFAOYSA-N
PubChem CID6858
ChEMBLCHEMBL3577781
EC No.201-701-6
DTXSIDDTXSID4058948

Chemical & Physical Properties

XLogP0.9
Topological polar surface area44.8
Hydrogen bond donors0
Hydrogen bond acceptors4
Rotatable bonds4
Heavy atoms14
Formal charge0
Complexity169
Chemical classesOther Classes -> Benzaldehydes
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor pressure0.00113 [mmHg]
Physical DescriptionLight yellow flakes[Sigma-Aldrich MSDS]
Melting point72-74 °C (lit.)
Boiling point163-165 °C/10 mmHg (lit.)
Density1.2166 (rough estimate)
Refractive index1.5550 (estimate)
Flash point163-165°C/10mm
Storage conditionsKeep in dark place,Sealed in dry,Room Temperature
Solubilitymethanol: 0.1 g/mL, clearslightly soluble
Physical statePowder or Flakes
ColorWhite to creamy
SensitivityAir Sensitive
BRN395163
StabilityHygroscopic
InChI1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
InChIKeyOPHQOIGEOHXOGX-UHFFFAOYSA-N
SMILES[H]C(=O)c1cc(OC)c(OC)c(OC)c1
LogP (partition coefficient)1.390
CAS DataBase Reference86-81-7(CAS DataBase Reference)
EWG's Food Scores1
FDA UNIIWL86YD76N6
NIST Chemistry ReferenceBenzaldehyde, 3,4,5-trimethoxy-(86-81-7)
EPA Substance Registry SystemBenzaldehyde, 3,4,5-trimethoxy- (86-81-7)
UNSPSC Code12352100
NACRESNA.22
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH315-H319-H335
GHS precautionary statementsP280-P261-P271
Personal protective equipment (PPE)Eyeshields, Gloves, type N95 (US)
Hazard symbolsXi,C
Risk statements (R)36/37/38-34
Safety statements (S)22-24/25-45-36/37/39-27-26
UN transport numberUN2811
Water hazard class (WGK)3
RTECS numberCU8462000
Hazard NoteIrritant
TSCA inventory statusTSCA listed
Customs code29124900
Storage class11 - Combustible Solids
REACH registrationsActive

Safety & Regulations

GHS classificationThis chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.WarningH302 (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.
Regulatory informationChemical: Benzaldehyde, 3,4,5-trimethoxy-Status: Active Update: 27-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34975Benzaldehyde, 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%)
Personal protective equipment (PPE)Eyeshields, Gloves, type N95 (US)
Water hazard class (WGK)3
TSCA inventory statusTSCA listed
RTECS numberCU8462000
UN transport numberUN2811
Customs code29124900
Risk statements (R)36/37/38-34
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXi,C
hazard_noteIrritant
Safety statements (S)22-24/25-45-36/37/39-27-26
Storage class11 - Combustible Solids
GHS hazard statementsH315-H319-H335
REACH registrationsActive
GHS precautionary statementsP280-P261-P271

Applications & Uses

Uses

3,4,5-Trimethoxybenzaldehyde (cas# 86-81-7) is a compound useful in organic synthesis.