Home > Compound List > Compound details
90045-28-6 molecular structure
click picture or here to close

methyl 2-hydroxybenzoate

ChemBase ID: 104354
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
COC(=O)c1c(O)cccc1
Canonical SMILES:
COC(=O)c1ccccc1O
InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKey:
OSWPMRLSEDHDFF-UHFFFAOYSA-N

Cite this record

CBID:104354 http://www.chembase.cn/molecule-104354.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxybenzoate
IUPAC Traditional name
methyl salicylate
Synonyms
methyl 2-hydroxybenzoate
2-Hydroxybenzoic acid methyl ester
Oil of wintergreen
METHYL SALICYLATE
Methyl salicylate
Salicylic acid methyl ester
Betula oil
Methyl 2-hydroxybenzoate
Methylis salicylas
Wintergreen oil
Wintergreen oil
2-羟基苯甲酸甲酯
冬绿苷
冬青油
邻羟基苯甲酸甲酯
水杨酸甲酯
水杨酸甲酯
冬青油
CAS Number
90045-28-6
119-36-8
EC Number
204-317-7
289-888-0
MDL Number
MFCD00002214
Beilstein Number
971516
Merck Index
146120
PubChem SID
24896600
24887023
24901303
24901473
24897111
162093082
24888194
PubChem CID
4133
CHEMBL
108545
Chemspider ID
13848808
FEMA ID
3113
2745
KEGG ID
D01087
Unique Ingredient Identifier
LAV5U5022Y
Wikipedia Title
Methyl_salicylate
Council of Europe Number
433
Flavis Number
9.749

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.722685  H Acceptors
H Donor LogD (pH = 5.5) 2.3231316 
LogD (pH = 7.4) 2.3211124  Log P 2.3231575 
Molar Refractivity 40.0642 cm3 Polarizability 15.371586 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-8 - -7°C expand Show data source
-8 °C expand Show data source
-8--7 °C(lit.) expand Show data source
-9°C expand Show data source
-9°C expand Show data source
Boiling Point
219 °C(lit.) expand Show data source
220 - 224 °C expand Show data source
222 °C(lit.) expand Show data source
223.3 °C at 1013 hPa expand Show data source
224°C expand Show data source
Flash Point
101 °C expand Show data source
204.8 °F expand Show data source
96 °C expand Show data source
99 °C (closed cup) expand Show data source
99°C(210°F) expand Show data source
Auto Ignition Point
450 °C (ASTM D 286-58 T) expand Show data source
847 °F expand Show data source
Density
1.1738 g/cm3 at 20 °C expand Show data source
1.174 g/cm3 expand Show data source
1.174 g/mL at 25 °C(lit.) expand Show data source
1.180 expand Show data source
1.181 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5360 expand Show data source
n20/D 1.536(lit.) expand Show data source
n20/D 1.537 expand Show data source
n20/D 1.538 expand Show data source
Vapor Pressure
1 mmHg ( 54 °C) expand Show data source
1.3 hPa at 54 °C expand Show data source
Vapor Density
5.26 (vs air) expand Show data source
Optical Rotation
[α]20/D -0.5°, neat expand Show data source
Hydrophobicity(logP)
2.335 expand Show data source
Organoleptic
spicy; minty; sweet expand Show data source
vanilla expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
VO4725000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
Main Hazard
Harmful expand Show data source
GHS Hazard statements
H302-H315-H318 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (175.105) expand Show data source
FDA 21 CFR (177.1010) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% expand Show data source
≥99% expand Show data source
≥99% (GC) expand Show data source
≥99.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Ph Eur expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Impurities
≤0.0005% Phosphorus (P) expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.0005% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.0005% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.0005% expand Show data source
Na: ≤0.005% expand Show data source
NH4+: ≤0.05% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
Biological Source
from Gaultheria procumbens L. expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Origin
China origin expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Linear Formula
2-(HO)C6H4CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155657 external link
(2-Hydroxybenzoic acid methyl ester; Oil of wintergreen) 1 ml = approx. 1.18 g
Sigma Aldrich - W311308 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in steel drum
Preparation Note
Extraction method: steam distillation
Sigma Aldrich - W274518 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in comp drum
Sigma Aldrich - M2047 external link
包装
1 L in glass bottle
100, 500 mL in glass bottle
Sigma Aldrich - M6752 external link
包装
1 L in poly bottle
1 gal in poly bottle
250, 500 mL in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle