CAS 16475-90-4 Methyl 5-acetylsalicylate (HCID 85444)

Names & identifiers

Preferred name: Methyl 5-acetylsalicylate
IUPAC: methyl 5-acetyl-2-hydroxybenzoate
English name: Methyl 5-acetylsalicylate
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

16475-90-4Methyl 5-Acetyl-2-hydroxybenzoateMethyl 5-acetylsalicylate5-Acetyl-2-hydroxybenzoic Acid Methyl Ester5-Acetylsalicylic Acid Methyl EsterBenzoic acid, 5-acetyl-2-hydroxy-, methyl esterMethyl 2-hydroxy-5-acetylbenzoate5LXG3K3H5FNSC-67867EINECS 240-532-2DTXSID80167807NSC 67867

Show more names

5-acetylsalicylateSalbutamol Impurity 48METHYL 5-ACETHYLSALICYLATE5-ACETYL 2-METHYLSALICYLATEMethyl5-Acetylsalicylate>M**METHYL 5-ACETYLSALICYLATE

SALICYLIC ACID, 5-ACETYL-, METHYL ESTERRefChem:157668DTXCID1090298240-532-2InChI=1/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2HMFCD000409245-Acetyl methyl salicylateMethyl 5-acetylsalicylate, 99%

Database identifiers

CAS: 16475-90-4
PubChem CID: 85444
DTXSID: DTXSID80167807
UNII: 5LXG3K3H5F
EC Number: 240-532-2
Nikkaji: J134.997J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 62 · 62-64 °C (lit.)
Boiling point: 167 °C · 167 °C / 15mmHg
Density: 1.0583 · 1.0583 (rough estimate)
refractive index: 1.5168 · 1.5168 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in methanol.
form: Solid
pka: 7.96 · 7.96±0.18(Predicted)
color: Off-WHite
BRN: 2643824 · 2643824
InChI: InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
InChIKey: XLSMGNNWSRNTIQ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C(C)=O)=CC=C1O
CAS DataBase Reference: 16475 · 16475-90-4(CAS DataBase Reference)
FDA UNII: 5 LXG3K3H5F · 5LXG3K3H5F
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 5-acetylsalicylate is used in food flavorings and preservatives. It is useful in the relief of headache and muscle and joint aches It is also effective in reducing fever, inflammation, and swelling and thus has been used for treatment of rheumatoid arthritis, rheumatic fever, and mild infection.