Methyl 3,5-dihydroxyphenylacetate

HCID 579787CAS 4724-10-1

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Basic information

Standard SMILES: COC(=O)Cc1cc(O)cc(O)c1
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
Molecular formula: C9H10O4
Average molar mass: 182.175 g/mol
Monoisotopic mass: 182.0579088

Names & identifiers

Preferred name: Methyl 3,5-dihydroxyphenylacetate
IUPAC: Methyl (3,5-dihydroxyphenyl)acetate
English name: Methyl 3,5-dihydroxyphenylacetate
Molecular formula: C9H10O4
Molecular weight: 182.17

Names & synonyms

Methyl 2-(3,5-dihydroxyphenyl)acetateMethyl 3,5-dihyroxyphenylacetateMETHYL 3,5-DIHYDROXYPHENYLACETATEMethyl 3,5-dihydroxyphenylacetate 97%3,5-Dihdyroxyphenylacetic acid methyl esterBenzeneacetic acid, 3,5-dihydroxy-, methyl ester

Database identifiers

CAS: 4724-10-1
PubChem CID: 579787
DTXSID: DTXSID20342212
ChEMBL: CHEMBL540934
EC Number: 627-596-0
Nikkaji: J1.283.887E

Properties

Physicochemical properties

Melting point: 109 · 109-112 °C (lit.)
Boiling point: 333.3 · 333.3±11.0 °C(Predicted)
Density: 1.309 · 1.309±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 9.13 · 9.13±0.11(Predicted)
Appearance: Brown to gray Solid
InChI: 1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
SMILES: COC(=O)Cc1cc(O)cc(O)c1
CAS DataBase Reference: 4724 · 4724-10-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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 · 2 items

UsesMethyl (3,5-Dihydroxyphenyl)acetate is a reagent in the synthesis of the fungal metabolites cytosporones A, C, J, K, and N .

General DescriptionMethyl 3,5-dihydroxyphenylacetate is a phenylacetic acid derivative. It is a known metabolite of Curvularia Siddiqui. It has been extracted from the culture mycelia of Curvularia lunata supported on culture medium (consisting of yeast, malt extract and glucose).