Grundinformationen
- CAS
106-70-7- Standard-SMILES
CCCCCC(=O)OC- InChIKey
NUKZAGXMHTUAFE-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Überblick
Methyl caproate is a clear colorless liquid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Methyl hexanoate
- IUPAC
- methyl hexanoate
- Lokaler Name
- Methylhexanoat
- Englischer Name
- Methyl hexanoate
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
METHYL HEXANOATEMethyl caproate106-70-7Hexanoic Acid Methyl EsterHexanoic acid, methyl esterMethyl hexoateMethyl n-hexanoateMethyl capronateMethyl hexylateCaproic acid methyl esterFEMA No. 2708formyl hexanoate
Weitere Namen anzeigen
METHYL AMYL ACETATEFEMA 2708HEXANOIC METHYLMethyl hexanoate (Methyl caproate)methylhexylate
246364VPJSNSC-5023DTXSID0047616CHEBI:77322RefChem:157891DTXCID8027616203-425-1Methyl n-hexoate
Datenbank-Bezeichner
- CAS
106-70-7- PubChem CID
- 7824
- DTXSID
DTXSID0047616- ChEBI
CHEBI:77322- UNII
- 246364VPJS
- EC Number
- 203-425-1
- Nikkaji
- J43.566J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 79
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
CosmeticsEmollient; Skin conditioning
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Methyl hexanoate) -> IFRA transparency List
LogP2.42
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.8846 at 68 °F (NTP, 1992) - Less dense than water; will float
0.880-0.889
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
1.33 mg/mL at 20 °C
Insoluble in water; soluble in propylene glycol and vegetable oils
Soluble (in ethanol)
Flash Point163 °F (NTP, 1992)
Boiling Point
302 °F at 760 mmHg (NTP, 1992)
148.00 to 150.00 °C. @ 760.00 mm Hg
150-151 °C
Physikochemische Eigenschaften
- Schmelzpunkt
- -71 °C · -71 °C (lit.)
- Siedepunkt
- 151 °C · 151 °C (lit.)
- Dichte
- 0.885 g/mL · 0.885 g/mL at 25 °C (lit.)
- Dampfdruck
- 3.7 hPa · 3.7 hPa (20 °C)
- FEMA
- 2708 · 2708 | METHYL HEXANOATE
- Brechungsindex
- 20 · n20/D 1.405
- Flammpunkt
- 113 °F · 113 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 100 mg/mL, · chloroform: soluble100mg/mL, clear
- Aggregatzustand
- Liquid
- Farbe
- Colorless
- Geruch (Odor)
- 100 % · at 100.00 %. ethereal fruity pineapple apricot strawberry tropical fruit banana bacon
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 1.325 g/L · 1.325g/L(20 ºC)
- JECFA Number
- 1871 · 1871
- BRN
- 1744683 · 1744683
- Henry's Law Constant
- 2.6 · 2.6×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.7 · 4.7000000000000002
- Stabilität
- Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMINGSKIN CONDITIONINGSKIN CONDITIONING - EMOLLIENT
- InChI
- 1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
- InChIKey
- NUKZAGXMHTUAFE-UHFFFAOYSA-N
- SMILES
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1891) of reports.
Warning
H226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1891 reports by companies from 8 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Hexanoic acid, methyl ester
REACH registered substance: Methyl hexanoate (EC: 203-425-1)
Methyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, methyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound causes burns and may cause irritation.
Hazards SummaryMay cause irritation and burns; [NTP] May cause irritation; [Alfa Aesar MSDS]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
METHYL CAPROATE 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. This compound reacts with strong oxidizing agents and strong bases. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesFlam. Liq. 3 (99.9%)
Sicherheit und Schutzausrüstung
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (mouse) = 14,000 mg/m3/2hr
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1233
- hs_code
- 29159080
- RTECS-Nr.
- MO8401400
- risk_code
- 10
- Toxizität
- LD50 orally in Rabbit: > 5000 mg/kg
- safety_code
- 43-16-36/37/39-7
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA] Used as an intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, and flavorings; [NTP]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Emollient; Skin conditioning
General Manufacturing InformationHexanoic acid, methyl ester: ACTIVE
Anwendungen
OccurrenceReported found in pineapple, apple, apricot, orange juice, black currants, guava, grapes, melon, papaya, pineapple, raspberry, blackberry, strawberry, potato, tomato, pepper, rye bread, cheeses, butter, milk, beef mutton, hop oil, beer, grape wine, cider, coffee, tea, honey, cloudberry, durian (Durio zibethinus), olive, passion fruit, plumcot, mushroom, starfruit, mango, wood apple, licorice, soursop, cashew apple, wort, cherimoya, kiwifruit, babaco fruit (Carica pentagona Heilborn), Bourbon vanilla, mountain papaya, oyster, custard apple, nectarine, naranjilla, lamb’s lettuce, loganberry, cape gooseberry, spineless monkey orange, Chinese quince and pawpaw.
VerwendenIntermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, flavoring.
Darstellung
synthetischeBy reacting methyl alcohol with hexanoic acid at 130 to 140°C in the presence of concentrated H2SO4 and distilling the ester from the reaction mixture
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Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: Methyl hexanoate is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a flavouring agent and a plant metabolite. It is a fatty acid methyl ester and a hexanoate ester.
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