Methyl 2-nonynoate (CAS 111-80-8) — formula C10H16O2, molecular weight 168.23; category organic chemicals.
| CAS Number | 111-80-8 |
|---|---|
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 |
| Boiling Point | 121.00 to 122.00 °C. @ 20.00 mm Hg |
| LogP | 3.7 |
| Applications | Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Industry Uses: Fragrance, Consumer Uses: Fragrance, Household Products: Information on 16 consumer products that contain Methyl Octine Carbonate in the following categories is provided:, • Auto Products, • Inside the Home, IFRA Fragrance Standards: Methyl octine carbonate, Methyl octyne carbonate, Methyl 2-nonynoate, 2-Nonynoic acid, methyl ester, MOC, IFRA_STD_064.pdf, 49, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Restriction: This material should be used only in the limited quantity as stated in the Standard, DERMAL SENSITIZATION, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., When used in the same fragrance compound within a specific QRA category, the sum total of and Methyl heptine carbonate (MHC, CAS number 111-12-6) and Methyl octine carbonate (MOC, CAS number 111-80-8) contributions must not exceed the maximum permitted level for MHC. At the same time, the contribution from MOC should always respect the maximum levels permitted as listed in the table above., Restriction Limits in the Finished Product (%): 0.0018 [Products applied to the lips], 0.00055 [Products applied to the axillae], 0.011 [Products applied to the face, body using fingertips], 0.01 [Products related to fine fragrances], 0.0026 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)], 0.0026 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)], 0.0026 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)], 0.0026 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)], 0.0061 [Products with oral and lip exposure], 0.021 [Rinse-off products applied to the hair with some hand contact], 0.021 [Leave-on products applied to the hair with some hand contact], 0.0011 [Products with significant anogenital exposure (tampon)], 0.02 [Products with body and hand exposure, primarily rinse off], 0.072 [Household care products with mostly hand contact (excluding aerosol, spray products)], 0.072 [Household care products with mostly hand contact (household aerosol, 0.04 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure], 0.04 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure], No Restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin], U.S. Production: 2023: 19, 263 lb, 2022: 22, 122 lb, 2021: 27, 065 lb, 2020: 34, 549 lb, General Manufacturing Information: Soap, Cleaning Compound, and Toilet Preparation Manufacturing, methyl ester: ACTIVE |
| Category | Organic Chemicals |
Documented applications: Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Industry Uses: Fragrance, Consumer Uses: Fragrance, Household Products: Information on 16 consumer products that contain Methyl Octine Carbonate in the following categories is provided:, • Auto Products, • Inside the Home, IFRA Fragrance Standards: Methyl octine carbonate, Methyl octyne carbonate, Methyl 2-nonynoate, 2-Nonynoic acid, methyl ester, MOC, IFRA_STD_064.pdf, 49, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Restriction: This material should be used only in the limited quantity as stated in the Standard, DERMAL SENSITIZATION, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., When used in the same fragrance compound within a specific QRA category, the sum total of and Methyl heptine carbonate (MHC, CAS number 111-12-6) and Methyl octine carbonate (MOC, CAS number 111-80-8) contributions must not exceed the maximum permitted level for MHC. At the same time, the contribution from MOC should always respect the maximum levels permitted as listed in the table above., Restriction Limits in the Finished Product (%): 0.0018 [Products applied to the lips], 0.00055 [Products applied to the axillae], 0.011 [Products applied to the face, body using fingertips], 0.01 [Products related to fine fragrances], 0.0026 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)], 0.0026 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)], 0.0026 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)], 0.0026 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)], 0.0061 [Products with oral and lip exposure], 0.021 [Rinse-off products applied to the hair with some hand contact], 0.021 [Leave-on products applied to the hair with some hand contact], 0.0011 [Products with significant anogenital exposure (tampon)], 0.02 [Products with body and hand exposure, primarily rinse off], 0.072 [Household care products with mostly hand contact (excluding aerosol, spray products)], 0.072 [Household care products with mostly hand contact (household aerosol, 0.04 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure], 0.04 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure], No Restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin], U.S. Production: 2023: 19, 263 lb, 2022: 22, 122 lb, 2021: 27, 065 lb, 2020: 34, 549 lb, General Manufacturing Information: Soap, Cleaning Compound, and Toilet Preparation Manufacturing, methyl ester: ACTIVE.
Methyl 2-nonynoate is a carbon-based organic compound with CAS registry number 111-80-8 and molecular formula C10H16O2 (molecular weight 168.23), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 111-80-8
Its molecular formula C10H16O2 comprises 10 C, 16 H, 2 O atoms.
Also known as: Methyl 2-nonynoate · 辛炔羧酸甲酯 · Methyl octyne carbonate
Category: organic chemicals
The CAS registry number of Methyl 2-nonynoate is 111-80-8.
Molecular formula C10H16O2, molecular weight 168.23.
It is also registered under: Methyl 2-nonynoate, 辛炔羧酸甲酯, Methyl octyne carbonate.
Recorded applications: Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Industry Uses: Fragrance, Consumer Uses: Fragrance, Household Products: Information on 16 consumer products that contain Methyl Octine Carbonate in the following categories is provided:, • Auto Products, • Inside the Home, IFRA Fragrance Standards: Methyl octine carbonate, Methyl octyne carbonate, Methyl 2-nonynoate, 2-Nonynoic acid, methyl ester, MOC, IFRA_STD_064.pdf, 49, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Restriction: This material should be used only in the limited quantity as stated in the Standard, DERMAL SENSITIZATION, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., When used in the same fragrance compound within a specific QRA category, the sum total of and Methyl heptine carbonate (MHC, CAS number 111-12-6) and Methyl octine carbonate (MOC, CAS number 111-80-8) contributions must not exceed the maximum permitted level for MHC. At the same time, the contribution from MOC should always respect the maximum levels permitted as listed in the table above., Restriction Limits in the Finished Product (%): 0.0018 [Products applied to the lips], 0.00055 [Products applied to the axillae], 0.011 [Products applied to the face, body using fingertips], 0.01 [Products related to fine fragrances], 0.0026 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)], 0.0026 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)], 0.0026 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)], 0.0026 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)], 0.0061 [Products with oral and lip exposure], 0.021 [Rinse-off products applied to the hair with some hand contact], 0.021 [Leave-on products applied to the hair with some hand contact], 0.0011 [Products with significant anogenital exposure (tampon)], 0.02 [Products with body and hand exposure, primarily rinse off], 0.072 [Household care products with mostly hand contact (excluding aerosol, spray products)], 0.072 [Household care products with mostly hand contact (household aerosol, 0.04 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure], 0.04 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure], No Restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin], U.S. Production: 2023: 19, 263 lb, 2022: 22, 122 lb, 2021: 27, 065 lb, 2020: 34, 549 lb, General Manufacturing Information: Soap, Cleaning Compound, and Toilet Preparation Manufacturing, methyl ester: ACTIVE.
Category: Organic Chemicals.
Independent reference data for Methyl 2-nonynoate (CAS 111-80-8), compiled from public chemistry databases.
| CAS Registry Number | 111-80-8 |
|---|---|
| PubChem CID | 8137 |
| Molecular formula | C10H16O2 |
| Molecular weight | 168.12 g/mol |
| IUPAC name | methyl non-2-ynoate |
| InChIKey | NTLJTUMJJWVCTL-UHFFFAOYSA-N |
| UNII (FDA) | 8RN66UR57V |
| ChEBI ID | CHEBI:51749 |
| FEMA number | 2726 |
| JECFA number | 1356 |
| Molecular Weight | 168.23 |
|---|---|
| XLogP3 | 3.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 168.115029749 |
| Monoisotopic Mass | 168.115029749 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 12 |
| Boiling Point | 121.00 to 122.00 °C. @ 20.00 mm Hg |
|---|---|
| Boiling Point | 121-122 °C (20 mm Hg) |
| Density | 0.913-0.916 |
| Refractive Index | 1.445-1.451 |
Methyl 2-nonynoate; Methyl non-2-ynoate; 111-80-8; Methyl octine carbonate; 2-Nonynoic acid methyl ester; 2-NONYNOIC ACID, METHYL ESTER; Methyl octyne carbonate; Methyloctyne carboxylate; Methyloctyne carbonate; Octynecarboxylic acid, methyl ester; FEMA No. 2726; DTXSID3047639; 8RN66UR57V; NSC-72102; DTXCID1027639; CHEBI:51749
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H302 (99.6%), H315 (74.8%), H317 (97.8%), H400 (74.9%), H412 (74.9%) |
|---|
H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (74.8%): Causes skin irritation [Warning Skin corrosion/irritation]
Methyl octyne carbonate is identified by CAS 111-80-8, molecular formula C10H16O2 and molecular weight 168.12 g/mol. UNII 8RN66UR57V; ChEBI 51749; InChIKey NTLJTUMJJWVCTL-UHFFFAOYSA-N. Boiling Point: 121.00 to 122.00 °C. @ 20.00 mm Hg; Boiling Point: 121-122 °C (20 mm Hg); Density: 0.913-0.916.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 辛炔羧酸甲酯