HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methylfuran
Furan, 3-methyl- · 3-METHYLFURAN · 3-methyl-fura · 3-METHYLFURANE · 3-Methylfuran,98% · 3-Methylfuran, 98% 1GR · 3-Methylfuran in methanol · 3-Methylfuran(stabilizedwithHQ)>3-Methylfuran (stabilized with HQ)
Identifiers & Physical Properties
| CAS No. | 930-27-8 |
|---|---|
| Molecular formula | C5H6O |
| Average molar mass | 82.1 g/mol |
| Monoisotopic mass | 82.04186481 g/mol |
| SMILES | Cc1ccoc1 |
| InChIKey | KJRRQXYWFQKJIP-UHFFFAOYSA-N |
| PubChem CID | 13587 |
| ChEBI | CHEBI:172946 |
| EC No. | 618-895-7 |
| DTXSID | DTXSID10239228 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 13.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 6 |
| Formal charge | 0 |
| Complexity | 43.2 |
| SpringerMaterials Properties | Schoenflies notation |
| Melting point | -94.28°C (estimate) |
| Boiling point | 65-66 °C |
| Density | 0.92 |
| Refractive index | 1.431-1.433 |
| Flash point | -22 °C |
| Storage conditions | Refrigerator |
| Solubility | Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Physical state | Liquid |
| Specific gravity | 0.923 |
| Color | Clear colorless to light yellow |
| Henry's law constant | 3.2×10-3 mol/(m3Pa) at 25℃, Wu et al. (2022) |
| Stability | Light sensitive, Very volatile |
| InChI | InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 |
| InChIKey | KJRRQXYWFQKJIP-UHFFFAOYSA-N |
| SMILES | O1C=CC(C)=C1 |
| LogP (partition coefficient) | 2.157 (est) |
| CAS DataBase Reference | 930-27-8(CAS DataBase Reference) |
| FDA UNII | 5R72A0440N |
| NIST Chemistry Reference | Furan, 3-methyl-(930-27-8) |
| UNSPSC Code | 12352200 |
| NACRES | NA.21 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H302-H331 |
| GHS precautionary statements | P261-P264-P270-P271-P301+P312-P304+P340+P311 |
| Hazard symbols | T-F,T,F,Xn |
| Risk statements (R) | 23-11-22-2017/11/13 |
| Safety statements (S) | 45-38-28A-16-18 |
| UN transport number | 1993 |
| Water hazard class (WGK) | 3 |
| RTECS number | LU2630000 |
| Hazard class | 3Acute Tox. 3 InhalationAcute Tox. 4 Oral |
| Packing group | II |
| Customs code | 29321900 |
| Storage class | 3 - Flammable liquids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 6.8% (3 of 44) of reports.DangerH302 (86.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P301+P317, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (86.4%) |
| Water hazard class (WGK) | 3 |
| RTECS number | LU2630000 |
| UN transport number | 1993 |
| Customs code | 29321900 |
| Risk statements (R) | 23-11-22-2017/11/13 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | T-F,T,F,Xn |
| Safety statements (S) | 45-38-28A-16-18 |
| Hazard class | 3Acute Tox. 3 InhalationAcute Tox. 4 Oral |
| Storage class | 3 - Flammable liquids |
| Packing group | II |
| GHS hazard statements | H302-H331 |
| GHS precautionary statements | P261-P264-P270-P271-P301+P312-P304+P340+P311 |
Applications & Uses
Uses
3-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.