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HCID 8091Erstellt: 4. November 2026

Methyl Octanoate

https://huagongshe.com/de/chemical/8091

Molekülstruktur von Methyl Octanoate

Identifikatoren & physikalische Daten

CAS No.111-11-5
SummenformelC9H18O2
Durchschnittliche Molmasse158,24 g/mol
Monoisotopische Masse158,13067981 g/mol
SMILESCCCCCCCC(=O)OC
InChIKeyJGHZJRVDZXSNKQ-UHFFFAOYSA-N
PubChem CID8091
ChEMBLCHEMBL3183908
ChEBICHEBI:87432
EC No.203-835-0
DTXSIDDTXSID2026864

Chemische & physikalische Eigenschaften

XLogP3,6
Polarare Oberfläche (TPSA)26,3
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen7
Schwere Atome11
Formalladung0
Komplexität99,7
StoffklassenOther Classes -> Esters, Other
LipideFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
KosmetikaSkin conditioningEmollient
SpringerMaterials PropertiesBoiling point
DuftstoffeFragrance Ingredient (Methyl octanoate) -> IFRA transparency List
PestizideAgrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved
GeruchPOWERFUL, WINEY, FRUITY, AND ORANGE-LIKE ODOR
GeschmackOILY, SOMEWHAT ORANGE TASTE
LebensmittelzusatzstoffeFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte0.8775 @ 20 °C/4 °C0.875-0.890
AromastoffeEU Flavoring substances
Color/FormCOLORLESS, OILY LIQUID

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 11.3% (206 of 1827) of reports.WarningH317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1827 reports by companies from 7 notifications to the ECHA C&L Inventory.
Regulatorische InformationenChemical: Octanoic acid, methyl esterOctanoic acid, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanoic acid, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.2008/127, Reg. (EU) 2017/195, Reg. (EU) 2020/1160, Reg. (EU) 2021/745, Reg. (EU) 2023/1446, Reg. (EU) 2024/1280, Reg. (EU) 2024/2221, Reg. (EU) 2025/1092, Reg. (EU) No 540/2011REACH registered substance: Methyl octanoate (EC: 203-835-0)Octanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenIMAP assessments - Octanoic acid, methyl ester: Human health tier I assessment
DOT-KennzeichnungFlammable Liquid
BrandgefahrenExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
GesundheitsgefahrenExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
GefahrenübersichtSafe when used as a flavoring agent in food[JECFA] Irritating to skin[SAX] Fatty acid C6-C10 methylester: Irritating to rabbit and human skin and mildly irritating to rabbit eyes[IUCLID]
FDA-AnforderungenMethyl octanoate is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
Reaktive GruppeEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special ReportsA REVIEW OF DATA COVERING THE SPECIFIC GROUP OF STRUCTURALLY RELATED COMPD DESIGNATED IN TITLE. ALSO DATA ON TOXICITY, AND METABOLISM, USAGE AND NATURAL OCCURRENCE IN FOODS, AND COMPOSITIONAL SPECIFICATIONS.[ANONSCIENTIFIC LITERATURE REVIEW OF ALIPHATIC PRIMARY ALCOHOLS, ALDEHYDES, ESTERS AND ACIDS IN FLAVOR USAGE. FIFTH SUPPLEMENTGOVT REPORTS ANNOUNCEMENTS & INDEX (GRA&I), (23) (1979)]
Reactivity ProfileMETHYL OCTANOATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Sens. 1 (88%)Flammable liquids - Category 4
BrandbekämpfungExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Erste HilfeExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Freisetung ohne BrandExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
EntsorgungsverfahrenSRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Preventive MeasuresSRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
KörperbelastungMethyl n-octanoate was identified, not quantified, in human adipose tissue(1) and in human milk samples from the US(2).
UmweltverhaltenTERRESTRIAL 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).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).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).
LebensmitteluntersuchungswerteMethyl n-octanoate was identified, not quantified, in the volatile emissions of blue cheese(1), cassava(2), nectarines(3) and grape juice(4).
Milk ConcentrationsMethyl n-octanoate was identified, not quantified, in human milk samples from the US(1).
Plant ConcentrationsFOUND IN ORRIS ESSENTIAL OIL IN THE FRUITS OF ANANUS SATIVUS LINDL, IN STRAWBERRY, PINEAPPLE, AND PEAR.Methyl n-octanoate was identified, not quantified, in the volatile emissions of cassava(1), nectarines(2) and grape juice(3).
Soil Adsorption/MobilityThe Koc of methyl n-octanoate is estimated as 1,500(SRC), using an estimated log Kow of 3.32(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl n-octanoate is expected to have low mobility in soil(SRC).
Fish/Seafood ConcentrationsMethyl n-octanoate was detected in fresh mussels from Japan at a concn of 0.14 ug/g(1,2).
Artificial Pollution SourcesMethyl n-octanoate's production and use as an intermediate for caprylic acid detergents, plasticizer and flavoring agent(1) may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationMethyl n-octanoate was rapidly biodegraded by an activated sludge during a 24 hour incubation period(1).
Environmental BioconcentrationAn 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).
Volatilization from Water/SoilThe Henry's Law constant for methyl n-octanoate is 7.83X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that methyl n-octanoate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Methyl n-octanoate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). 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(3).
Non-Human Toxicity ExcerptsUSING DEPRESSED GROWTH RESPONSE AS A CRITERION, THE EFFECTS OF METHYL ESTERS OF FATTY ACIDS OF CHAIN LENGTH 4-18 CARBONS ON ESSENTIAL FATTY ACID DEFICIENCY WERE STUDIED. THE HIGHEST MORTALITY WAS OBSERVED IN FEMALE AND MALE RATS FED METHYL CAPRYLATE.Moderately toxic by intravenous route. Mildly toxic by ingestion. Mutation data reported.