HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 2-nonenoate
methyl (E)-2-nonenoate · ZWNPUELCBZVMDA-CMDGGOBGSA-N · Methyl trans-2-nonenoate · (E)-2-Nonenoic acid methyl ester · (2E)-2-Nonenoic acid methyl ester · 2-Nonenoic acid, methyl ester, (2E)-
Identifiers & Physical Properties
| CAS No. | 111-79-5 |
|---|---|
| Molecular formula | C10H18O2 |
| Average molar mass | 170.25 g/mol |
| Monoisotopic mass | 170.13067982 g/mol |
| SMILES | CCCCCC/C=C/C(=O)OC |
| InChIKey | ZWNPUELCBZVMDA-CMDGGOBGSA-N |
| PubChem CID | 5368076 |
| ChEMBL | CHEMBL3184812 |
| ChEBI | CHEBI:180217 |
| EC No. | 203-908-7 |
| DTXSID | DTXSID3047637 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 7 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 139 |
| SpringerMaterials Properties | Viscosity |
| Fragrances | Fragrance Ingredient (Methyl 2-nonenoate) -> IFRA transparency List |
| Food additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Density | 0.893-0.900 (20 °C)0.8998 g/cm3 |
| Flavoring agents | EU Flavoring substances |
| Solubility | Insoluble in watersoluble in non-polar solventsSoluble (in ethanol) |
| Boiling point | 114-115 °C (21 mm Hg)67-68 °C(Press: 3 Torr) |
| Refractive index | 1.440-1.447n20/D 1.444 (lit.) |
| Physical Description | Colourless or light-yellow liquidGreen, violet aroma |
| Vapor pressure | 13.7-19Pa at 20-25℃ |
| Odor | Green, fruity and melon-like |
| Biological source | synthetic |
| Major applications | flavors and fragrances |
| InChI | 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+ |
| InChIKey | ZWNPUELCBZVMDA-CMDGGOBGSA-N |
| SMILES | [H]\C(CCCCCC)=C(\[H])C(=O)OC |
| LogP (partition coefficient) | 4.4 at 35℃ and pH7 |
| FDA UNII | J9XX5Y9211 |
| UNSPSC Code | 12164502 |
| NACRES | NA.21 |
| GHS pictogram | GHS09 |
| Signal word | Warning |
| GHS hazard statements | H410 |
| GHS precautionary statements | P273-P391-P501 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | WGK 3 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Aquatic Acute 1Aquatic Chronic 2 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 93.9% (1597 of 1700) of all reports.Not ClassifiedAggregated GHS information provided per 1700 reports by companies from 6 notifications to the ECHA C&L Inventory.WarningH400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatory information | Chemical: 2-Nonenoic acid, methyl esterChemical: Nonenoic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: Methyl non-2-enoate (EC: 203-908-7)REACH registered substance: (E)-methyl non-2-enoate (EC: 811-711-8)Methyl 2-nonenoate: Does not have an individual approval but may be used under an appropriate group standard |
| Other safety information | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Not ClassifiedAquatic Acute 1 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | WGK 3 |
| Signal word | Warning |
| GHS pictogram | GHS09 |
| Storage class | 10 - Combustible liquids |
| GHS hazard statements | H410 |
| REACH registrations | Active |
| Hazard class | Aquatic Acute 1Aquatic Chronic 2 |
| GHS precautionary statements | P273-P391-P501 |
Applications & Uses
Uses
flavors and fragrances
General Description
Methyl trans-2-nonenoate is one of the volatile compounds identified in mango wine.