3,4,5-Trimethoxybenzyl alcohol
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Basic information
- CAS
3840-31-1- Standard SMILES
COc1cc(CO)cc(OC)c1OC- InChIKey
QPHLRCUCFDXGLY-UHFFFAOYSA-N- Molecular formula
- C10H14O4
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.08920893
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxybenzyl alcohol
- IUPAC
- (3,4,5-trimethoxyphenyl)methanol
- English name
- 3,4,5-Trimethoxybenzyl alcohol
- Molecular formula
- C10H14O4
- Molecular weight
- 198.22
Names & synonyms
3,4,5-Trimethoxybenzyl alcohol3840-31-1(3,4,5-Trimethoxyphenyl)methanol3,4,5-Trimethoxybenzenemethanol3,4,5-Trimethoxybenzylic alcohol3,4,5-trimethoxyphenylmethanolMDV94PFP33EINECS 223-331-4NSC 53949NSC-53949AI3-38651DTXSID20191742
Show more names
RARECHEM AL BD 00633,4,5-TrimethoxybenzyLXanthine Impurity 47-13C3,4,5-Trimethoxybenzalcohol3,4,5-Trimethyxybencylalcohol
RefChem:909363,4,5Trimethoxybenzylic alcoholDTXCID60114233Benzenemethanol, 3,4,5trimethoxy223-331-4InChI=1/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3HQPHLRCUCFDXGLY-UHFFFAOYSA-NBenzenemethanol, 3,4,5-trimethoxy-
Database identifiers
- CAS
3840-31-1- PubChem CID
- 77449
- DTXSID
DTXSID20191742- UNII
- MDV94PFP33
- EC Number
- 223-331-4
- Nikkaji
- J28.532C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 47.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
Physical DescriptionYellow viscous liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 3 °C · 3°C
- Boiling point
- 228 °C25 · 228 °C25 mm Hg(lit.)
- Density
- 1.233 g/mL · 1.233 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.543(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Dichloromethane, Ethanol, Ethyl Acetate
- form
- Oil
- pka
- 13.99 · 13.99±0.10(Predicted)
- color
- Yellow
- Specific Gravity
- 1.2 · 1.20
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
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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See 1,2,3-Trimethoxybenzene.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 2909.30.6000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesPresent in the leaves of Acer truncatum.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
25 records
Compound notes
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