CAS 6141-57-7 Methyl 3-methyl-2-furoate (HCID 350231)

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Basic information

CAS: 6141-57-7
Standard SMILES: COC(=O)c1occc1C
InChIKey: AQQYRDKMXXSIMP-UHFFFAOYSA-N
Molecular formula: C7H8O3
Average molar mass: 140.14 g/mol
Monoisotopic mass: 140.04734411

Names & identifiers

Preferred name: Methyl 3-methyl-2-furoate
IUPAC: methyl 3-methylfuran-2-carboxylate
English name: Methyl 3-methyl-2-furoate
Molecular formula: C7H8O3
Molecular weight: 140.14

Names & synonyms

Methyl 3-methyl-2-furoate6141-57-7methyl 3-methyl-2-furancarboxylateRefChem:815562228-131-0EINECS 228-131-0NSC 508754methyl 3-methylfuran-2-carboxylateMethyl 3-methylfuroateMFCD000141103-methyl-furan-2-carboxylic acid methyl esterFurancarboxylic acid, methyl-, methyl ester

Show more names

Methyl3-methyl-2-furoate,98%Methyl 3-methyl-2-furoate 96%Methyl3-Methyl-2-furancarboxylate>3-METHYLFURAN-2-CARBOXYLIC ACID METHYL ESTER

3-Methyl-2-furancarboxylic Acid Methyl Ester2-Furoic acid, 3-methyl-, methyl estermethyl-3-methyl-2-furoateNCIOpen2_0037342-Furancarboxylic acid, 3-methyl-, methyl esterSCHEMBL43076orb3030571SCHEMBL26622083

Database identifiers

CAS: 6141-57-7
PubChem CID: 350231
DTXSID: DTXSID10976969
EC Number: 228-131-0
Nikkaji: J27.226D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 39.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 32 · 32-36 °C
Boiling point: 60 °C · 60 °C (1 mmHg)
Density: 1.1624 · 1.1624 (rough estimate)
refractive index: 1.485 · 1.4850 (estimate)
Flash point: 60 °C/1mm · 60°C/1mm
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Low Melting Mass
color: White
Water Solubility: Insoluble in water.
BRN: 116835 · 116835
InChI: InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
InChIKey: AQQYRDKMXXSIMP-UHFFFAOYSA-N
SMILES: O1C=CC(C)=C1C(OC)=O
LogP: 1.51 · 1.510
CAS DataBase Reference: 6141 · 6141-57-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29321900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25-22
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302-H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

UsesMethyl 3-methyl-2-furoate is an important raw material used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.It is a volatile substance in the unfermented apple pomace.

UsesMethyl 3-Methylfuroate is a volatile substance in the unfermented apple pomace.