基本情報
- CAS
106-70-7- 標準SMILES
CCCCCC(=O)OC- InChIKey
NUKZAGXMHTUAFE-UHFFFAOYSA-N- 分子式
- C7H14O2
- 平均分子量
- 130.18 g/mol
- 単同位体質量
- 130.09937969
概要
Methyl caproate is a clear colorless liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Methyl hexanoate
- IUPAC
- methyl hexanoate
- 現地名
- ヘキサン酸メチル [標準物質]
- 英語名
- Methyl hexanoate
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
METHYL HEXANOATEMethyl caproate106-70-7Hexanoic Acid Methyl EsterHexanoic acid, methyl esterMethyl hexoateMethyl n-hexanoateMethyl capronateMethyl hexylateCaproic acid methyl esterFEMA No. 2708formyl hexanoate
名称をさらに表示
ヘキサン酸メチルヘキサン酸メチル [標準物質]メチル=カプロアートカプロン酸メチルカプロン酸メチルエステルメチルヘキサノエ-トN-カプロン酸メチルN-ヘキサン酸メチルヘキサン酸メチル [GC用標準物質]N‐ヘキサン酸メチルヘキサン酸メチル標準品ヘキサン酸メチル, 99%カプロン酸メチル標準品ヘキサン酸メチルエステルヘキサン酸メチルエステル標準品METHYL AMYL ACETATEFEMA 2708HEXANOIC METHYLMethyl hexanoate (Methyl caproate)methylhexylate
246364VPJSNSC-5023DTXSID0047616CHEBI:77322RefChem:157891DTXCID8027616203-425-1Methyl n-hexoate
データベース識別子
- CAS
106-70-7- PubChem CID
- 7824
- DTXSID
DTXSID0047616- ChEBI
CHEBI:77322- UNII
- 246364VPJS
- EC Number
- 203-425-1
- Nikkaji
- J43.566J
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 5
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 79
実験および物理化学的性質
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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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)
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
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
応用分野
天然物の起源Reported 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.
使用Intermediate for caproic acid detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, flavoring.
一般的な説明Clear colorless liquid.
調製方法
製造方法By 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
関連反応
15 件
化合物ノート
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