Methyl 5-methylsalicylate

HCID 89802CAS 22717-57-3

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Basic information

Standard SMILES: COC(=O)c1cc(C)ccc1O
InChIKey: JQYUQKRFSSSGJM-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Methyl 5-methylsalicylate
IUPAC: methyl 2-hydroxy-5-methylbenzoate
English name: Methyl 5-methylsalicylate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Methyl 5-methylsalicylate22717-57-3Methyl 2-hydroxy-5-methylbenzoateBenzoic acid, 2-hydroxy-5-methyl-, methyl ester2-Hydroxy-5-methylbenzoic acid methyl ester8GMK8QL99VEINECS 245-173-5UNII-8GMK8QL99VNSC 165635NSC-165635DTXSID0066822Methylsalicylic acid methyl ester

Show more names

5-METHYLSALICYLIC ACID METHYL ESTERC9H10O3RARECHEM AL BF 0811Methyl-6-hydroxy-m-toluatmethyl 6-hydroxy-m-toluateMethyl5-Methylsalicylate>P-CRESOTIC ACID METHYL ESTER2,5-Cresoticacid,methylester

METHYL SALICYLATE IMPURITY J [EP IMPURITY]2-(METHOXYCARBONYL)-4-METHYLPHENOLMETHYL SALICYLATE IMPURITY J (EP IMPURITY)RefChem:157697DTXCID7036741245-173-5InChI=1/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2HJQYUQKRFSSSGJM-UHFFFAOYSA-N

Database identifiers

CAS: 22717-57-3
PubChem CID: 89802
DTXSID: DTXSID0066822
UNII: 8GMK8QL99V
EC Number: 245-173-5
Nikkaji: J286.282D

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Benzoic acid, 2-hydroxy-5-methyl-, methyl ester) -> IFRA transparency List

Physicochemical properties

Melting point: -1 °C · -1°C
Boiling point: 241 · 241-243 °C767 mm Hg(lit.)
Density: 1.153 g/mL · 1.153 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.533(lit.)
Flash point: 227 °F · 227 °F
storage temp.: -20 °C, · -20°C, Inert atmosphere
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Oil
pka: 10.06 · 10.06±0.18(Predicted)
Specific Gravity: 1.15 · 1.15
color: Colourless
Odor: 100 % · at 100.00 %. minty fruity cherry leathery
Odor Type: minty
LogP: 3.157 · 3.157 (est)
CAS DataBase Reference: 22717 · 22717-57-3(CAS DataBase Reference)
FDA UNII: 8 GMK8QL99V · 8GMK8QL99V
NIST Chemistry Reference: 2 · Benzoic acid, 2-hydroxy-5-methyl-, methyl ester(22717-57-3)
EPA Substance Registry System: 2 · Benzoic acid, 2-hydroxy-5-methyl-, methyl ester (22717-57-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
TSCA: TSCA listed
HS Code: 29182900 · 29182900