methyl 2-hydroxybenzoate

• ChemBase ID: 104354
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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: 24901303; 24901473; 24897111; 162093082; 24888194; 24887023; 24896600
• 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

• Acid pKa: 9.722685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3231316
• LogD (pH = 7.4): 2.3211124
• Log P: 2.3231575
• Molar Refractivity: 40.0642 cm^3
• Polarizability: 15.371586 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8 - -7°C; -8 °C; -8--7 °C(lit.); -9°C; -9°C
• Boiling Point: 219 °C(lit.); 220 - 224 °C; 222 °C(lit.); 223.3 °C at 1013 hPa; 224°C
• Flash Point: 101 °C; 204.8 °F; 96 °C; 99 °C (closed cup); 99°C(210°F)
• Auto Ignition Point: 450 °C (ASTM D 286-58 T); 847 °F
• Density: 1.1738 g/cm^3 at 20 °C; 1.174 g/cm3; 1.174 g/mL at 25 °C(lit.); 1.180; 1.181 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.536(lit.); n20/D 1.537; n20/D 1.538
• Vapor Pressure: 1 mmHg ( 54 °C); 1.3 hPa at 54 °C
• Vapor Density: 5.26 (vs air)
• Optical Rotation: [α]20/D -0.5°, neat
• Hydrophobicity(logP): 2.335
• Organoleptic: spicy; minty; sweet; vanilla

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VO4725000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 22-36/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• Main Hazard: Harmful
• GHS Hazard statements: H302-H315-H318; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (175.105); FDA 21 CFR (177.1010)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0%; ≥99%; ≥99% (GC); ≥99.0% (GC); 95%; 95+%; 98%
• Grade: analytical standard; Halal; Kosher; NI; Ph Eur; purum; ReagentPlus®; SAJ first grade
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P)
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Biological Source: from Gaultheria procumbens L.
• Shelf Life: (limited shelf life, expiry date on the label)
• Origin: China origin
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Linear Formula: 2-(HO)C6H4CO2CH3

DETAILS

MP Biomedicals - 02155657

(2-Hydroxybenzoic acid methyl ester; Oil of wintergreen) 1 ml = approx. 1.18 g

Sigma Aldrich - W311308

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

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - M2047

包装
1 L in glass bottle
100, 500 mL in glass bottle

Sigma Aldrich - M6752

包装
1 L in poly bottle
1 gal in poly bottle
250, 500 mL in poly bottle
法律信息
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