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3840-31-1 molecular structure
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(3,4,5-trimethoxyphenyl)methanol

ChemBase ID: 89447
Molecular Formular: C10H14O4
Molecular Mass: 198.21576
Monoisotopic Mass: 198.08920893
SMILES and InChIs

SMILES:
O(c1c(c(cc(c1)CO)OC)OC)C
Canonical SMILES:
COc1cc(CO)cc(c1OC)OC
InChI:
InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3
InChIKey:
QPHLRCUCFDXGLY-UHFFFAOYSA-N

Cite this record

CBID:89447 http://www.chembase.cn/molecule-89447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4,5-trimethoxyphenyl)methanol
IUPAC Traditional name
(3,4,5-trimethoxyphenyl)methanol
Synonyms
3,4,5-Trimethoxybenzenemethanol
3,4,5-Trimethoxyphenylmethanol
NSC 53949
3,4,5-Trimethoxybenzyl Alcohol
(3,4,5-trimethoxyphenyl)methanol
3,4,5-Trimethoxybenzyl alcohol
3,4,5-Trimethoxybenzyl alcohol 97%
3,4,5-三甲氧基苯甲醇
CAS Number
3840-31-1
EC Number
223-331-4
MDL Number
MFCD00004639
Beilstein Number
2104523
PubChem SID
162076327
24900240
PubChem CID
77449

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 47.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.882526 
H Acceptors H Donor
LogD (pH = 5.5) 0.73288226  LogD (pH = 7.4) 0.73288226 
Log P 0.73288226  Molar Refractivity 52.2635 cm3
Polarizability 20.364618 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
Boiling Point
137-140°C expand Show data source
228 °C/25 mmHg(lit.) expand Show data source
228°C/25mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.199 expand Show data source
1.233 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5445 expand Show data source
n20/D 1.543(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3O)3C6H2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - T70009 external link
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - T795630 external link
Present in the leaves of Acer truncatum.

REFERENCES

REFERENCES

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  • • Dong, L. et al.: Chem. Biodiversity 3, 791 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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