Methyl Octanoate
- IUPAC name
- methyl octanoate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24 g/mol
- Exact mass
- 158.130679813 Da
- XLogP3
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 2
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
16 more reported names
External database identifiers
- ChEBI:CHEBI:87432
- ChEMBL:CHEMBL3183908
- EPA DTXSID:DTXSID2026864
- PubMed:22575782
- PubMed:22277184
- PubMed:21818287
- PubMed:20235606
- PubMed:19768509
- PubMed:18636987
- PubMed:18374703
- PubMed:16831530
- PubMed:15884831
- PubMed:11837668
- PubMed:11421461
Evidence from additional scientific databases
NIH PubChem PUG-View
Attributed physical-property, hazard, environmental and use annotations.
- Boiling Point: 192.9 °C @ 760 mm Hg Source: Hazardous Substances Data Bank (HSDB)
- Boiling Point: 194.00 to 195.00 °C. @ 760.00 mm Hg Source: Human Metabolome Database (HMDB)
- Boiling Point: 194-195 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Color/Form: COLORLESS, OILY LIQUID Source: Hazardous Substances Data Bank (HSDB)
- Density: 0.8775 @ 20 °C/4 °C Source: Hazardous Substances Data Bank (HSDB)
- Density: 0.875-0.890 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Melting Point: -40 °C Source: Hazardous Substances Data Bank (HSDB)
- Melting Point: -40 °C Source: Human Metabolome Database (HMDB)
- Odor: POWERFUL, WINEY, FRUITY, AND ORANGE-LIKE ODOR Source: Hazardous Substances Data Bank (HSDB)
- Physical Description: Methyl octanoate appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals. Source: CAMEO Chemicals
- Physical Description: Liquid Source: EPA Chemical Data Reporting (CDR)
- Physical Description: Colorless liquid with a strong fruity odor like oranges; [HSDB] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
- Physical Description: Liquid Source: Human Metabolome Database (HMDB)
- Physical Description: colourless to pale yellow, oily liquid with a winey, fruity, orange odour Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: Index of refraction: 1.4170 @ 26 °C/D; Sadtler Reference Number: 6340 (IR, prism); 518 (IR, grating) Source: Hazardous Substances Data Bank (HSDB)
- Refractive Index: 1.413-1.422 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: Insoluble in water; very soluble in alcohol, ether Source: Hazardous Substances Data Bank (HSDB)
- Solubility: In water, 64.4 mg/l @ 20 °C Source: Hazardous Substances Data Bank (HSDB)
- Solubility: 0.0644 mg/mL at 20 °C Source: Human Metabolome Database (HMDB)
- Solubility: soluble in alcohol; insoluble in water Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- First Aid: Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:; Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024) Source: CAMEO Chemicals
- Note: This chemical does not meet GHS hazard criteria for 11.3% (206 of 1827) of reports. Source: European Chemicals Agency (ECHA)
- Signal: Warning Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: H317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin] Source: European Chemicals Agency (ECHA)
- Precautionary Statement Codes: P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement) Source: European Chemicals Agency (ECHA)
- ECHA C&L Notifications Summary: Aggregated GHS information provided per 1827 reports by companies from 7 notifications to the ECHA C&L Inventory.; Reported as not meeting GHS hazard criteria per 206 of 1827 reports by companies.; There are 6 notifications provided by 1621 of 1827 reports by companies with hazard statement code(s).; 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. Source: European Chemicals Agency (ECHA)
- Signal: Warning Source: NITE-CMC
- GHS Hazard Statements: H227: Combustible liquid [Warning Flammable liquids] Source: NITE-CMC
- Precautionary Statement Codes: P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement) Source: NITE-CMC
- Environmental Bioconcentration: An estimated BCF of 72 was calculated for methyl n-octanoate(SRC), using an estimated log Kow of 3.32(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Source: Hazardous Substances Data Bank (HSDB)
- Environmental Fate: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,500(SRC), determined from an estimated log Kow of 3.32(2,SRC) and a regression-derived equation(3), indicates that methyl n-octanoate is expected to have low mobility in soil(SRC). Volatilization of methyl n-octanoate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 7.83X10-4 atm-cu m/mole(4). Volatilization from dry soil surfaces is not expected to be an important fate process(SRC) based upon a vapor pressure of 0.54 mm Hg(5). Methyl n-octanoate was rapidly oxidized with an activated sludge inoculum(6), suggesting this compound will biodegrade in soil surfaces(SRC). Source: Hazardous Substances Data Bank (HSDB)
- Environmental Fate: AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,500(SRC), determined from an estimated log Kow of 3.32(2,SRC) and a regression-derived equation(3), indicates that methyl n-octanoate is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 7.83X10-4 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 hours and 5 days, respectively(SRC). A base-catalyzed second-order hydrolysis rate constant of 0.063 L/mole-sec(SRC) was estimated using a structure estimation method(5); this corresponds to half-lives of 3.3 years and 121 days at pH values of 7 and 8, respectively(5). Methyl n-octanoate was rapidly oxidized with an activated sludge inoculum(6), suggesting this compound will biodegrade in water surfaces(SRC). According to a classification scheme(7), an estimated BCF of 72(SRC), from its log Kow(2) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Source: Hazardous Substances Data Bank (HSDB)
- Environmental Fate: ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methyl n-octanoate, which has a vapor pressure of 0.54 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase methyl n-octanoate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 2 days(SRC), calculated from its estimated rate constant of 7.1X10-12 cu cm/molecule-sec at 25 °C(3). Methyl n-octanoate may also undergo direct photolysis in the environment since this compound contains a functional group that can absorb UV light greater than 290 nm(4). Source: Hazardous Substances Data Bank (HSDB)
- Industry Uses: Intermediate Source: EPA Chemical Data Reporting (CDR)
- Sources/Uses: Used as a flavoring ingredient and as an intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, plasticizers, resins, lubricants, alkanolamides, fatty alcohols, and acids; [HSDB] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
- Uses: Intermediate for caprylic acid detergents, emulsifiers, wetting agents, stabilizers, plasticizers, resins, lubricants; flavoring Source: Hazardous Substances Data Bank (HSDB)
- Uses: CHEM INT-EG, FOR ALKANOLAMIDES, FATTY ALCOHOLS & ACIDS Source: Hazardous Substances Data Bank (HSDB)
- Uses: FLAVORING AGENT, EG, IN CANDY & BAKED GOODS Source: Hazardous Substances Data Bank (HSDB)
Mapped by: Existing checksum-valid CAS to unique PubChem CID match. Retrieved: 2026-08-31. Open source record
Scientific classifications and hazard annotations provide context and do not replace the market-specific regulatory decision shown above.
Additional source coverage and match status
| Source | Result | Checked |
|---|---|---|
| NIH PubChem PUG-View | Exact match | 2026-08-31 |
A recorded no-match is useful evidence that the source was checked; it is not a claim that the substance does not exist elsewhere.
Retrieved from NIH PubChem on 2026-08-31 by checksum-valid CAS matching. Chemical properties do not replace the regulatory decision on this page.