基本情報
- CAS
142-60-9- 標準SMILES
CCCCCCCCOC(=O)CC- InChIKey
CEQGYPPMTKWBIU-UHFFFAOYSA-N- 分子式
- C11H22O2
- 平均分子量
- 186.29 g/mol
- 単同位体質量
- 186.16197994
概要
Octyl propanoate is a carboxylic ester.
名称と識別子
- 優先名称
- Octyl propionate
- IUPAC
- octyl propanoate
- 現地名
- プロピオン酸オクチル
- 英語名
- OCTYL PROPIONATE
- 分子式
- C11H22O2
- 分子量
- 186.29
名称と別名
Octyl propionateOctyl propanoatePROPANOIC ACID, OCTYL ESTERFEMA No. 2813Octyl propionate (natural)UNII-68Q7D900TQ68Q7D900TQEINECS 205-548-6NSC-190978AI3-33596OCTYL PROPIONATE [FHFI]DTXSID3059717
名称をさらに表示
プロピオン酸オクチルプロパン酸オクチルオクチルプロピオネ-トオクチル プロパノアートOCTYL ALCOHOL PROPIONATEN-OCTYL PROPIONATEn-Octyl propanoateOCTYL PROPIONATE 99+%propanoicacid,octylesteroctyl propionate USP/EP/BPPROPIONIC ACID OCTYL ESTER
FEMA 2813SFE(8:0/3:0)nOctyl propanoatenOctyl propionateOctyl propanoic acidRefChem:1678941039 Octyl propionate NaturalDTXCID3034610
データベース識別子
- CAS
142-60-9- PubChem CID
- 61096
- DTXSID
DTXSID3059717- ChEBI
CHEBI:179376- UNII
- 68Q7D900TQ
- EC Number
- 205-548-6
- Nikkaji
- J99.512F
物性
構造計算による物性
- XLogP
- 3.9
- 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
- 9
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 121
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)
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8700-0.87044(15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, propylene glycol; insoluble in water
(in ethanol)
Boiling Point
228.00 °C. @ 760.00 mm Hg
225-228 °C
Melting Point-42.6 °C
Refractive Index1.419-1.430
Physical Description
Colorless to pale yellow liquid with an odor of myrtle berries; [Advanced BioTech MSDS]
Liquid
colourless to pale yellow liquid with a waxy odour
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 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, octyl ester
Propanoic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Advanced BioTech MSDS]
Hazard Classes and CategoriesNot Classified
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
安全データ
- wgk
- 3
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
UsesUsed as a flavoring agent; [FDA] Used in flavorings; [Advanced BioTech MSDS]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, octyl ester: INACTIVE
応用分野
説明Octyl propionate has a complex, waxy odor reminiscent of myrtle berries with a pineapple undertone. May be prepared by esterification of n-octanol with propionic acid.
天然物の起源Reported found in oil of hop and strawberry fruit.
使用Octyl propionate has been suggested as a supporting note in warm-herbaceous and floral herbaceous fragrance types, and it blends very well in Lavender, Lavandin, Rosemary, Juniperberry, Myrtle, Laurel and Bayleaf oils. Although its odor has very little in common with Myrtle, it lends a pleasant support of softness, and reduces the cineolic notes in Myrtle oil. It finds some use in flavor compositions, e. g. in Honey, Pineapple, various berry compositions, citrus complexes, Melon, Champignon, etc, but normally at very low concentrations - equal to 0.5 to 5 ppm in the functional product.
調製方法
製造方法By esterification of n-octanol with propionic acid.
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