Ethyl 2-hydroxy-6-methylbenzoate

HCID 584222CAS 6555-40-4

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1c(C)cccc1O
InChIKey: KWXBNUYCDMPLEQ-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: Ethyl 2-hydroxy-6-methylbenzoate
IUPAC: ethyl 2-hydroxy-6-methylbenzoate
English name: 6-Methylsalicylic acid ethyl ester
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

6555-40-4Ethyl 2-hydroxy-6-methylbenzoateDTXSID80342758RefChem:138610DTXCID40293838Ethyl 6-Methylsalicylate6-Methylsalicylic acid ethyl ester2-Hydroxy-6-methylbenzoic Acid Ethyl Esterethyl 2-hydroxy-6-methyl-benzoateMFCD01194299Benzoic acid, 2-hydroxy-6-methyl-, ethyl esterSCHEMBL147754

Show more names

Ethyl6-Methylsalicylate>6-MethylsalicylsureethylesterMethylsalicylicacidethylester3-ethyl-2-hydroxy-6-Methylbenzoate6-METHYLSALICYLIC ACID ETHYL ESTER 95+%6-Methylsalicylic acid ethyl ester ,98%

ethyl 6-methyl-2-hydroxybenzoateMethyl salicylic acid ethyl esterEthyl 2-hydroxy-6-methylbenzoate #ethyl 6-methylsalicylate, AldrichCPRAKOS004907141AC-5307CS-W017212FE15744

Database identifiers

CAS: 6555-40-4
PubChem CID: 584222
DTXSID: DTXSID80342758
EC Number: 613-820-4
Nikkaji: J2.637.701C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 45 °C · 45°C
Boiling point: 85 · 85-95 °C(Press: 0.5 Torr)
Density: 1.136 · 1.136±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 10.04 · 10.04±0.10(Predicted)
color: White to Light yellow
InChI: InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3
InChIKey: KWXBNUYCDMPLEQ-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C1=C(C)C=CC=C1O
CAS DataBase Reference: 6555 · 6555-40-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H412
Precautionary statements: 261 · P261-P273-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 24 · 24/25
WGK Germany: 3 · WGK 3
HS Code: 29182300 · 29182300
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.