基本情報
- CAS
112-06-1- 標準SMILES
CCCCCCCOC(C)=O- InChIKey
ZCZSIDMEHXZRLG-UHFFFAOYSA-N- 分子式
- C9H18O2
- 平均分子量
- 158.24 g/mol
- 単同位体質量
- 158.13067981
概要
Heptyl acetate is a colorless liquid. (USCG, 1999)
名称と識別子
- 優先名称
- Heptyl acetate
- IUPAC
- heptyl acetate
- 現地名
- 酢酸ヘプチル
- 英語名
- HEPTYL ACETATE
- 分子式
- C9H18O2
- 分子量
- 158.24
名称と別名
Heptyl acetateHeptanyl acetateAcetic acid, heptyl ester1-Heptyl acetateN-HEPTYL ACETATEAcetate C-7n-Heptyl ethanoateHeptyl ethanoateAcetic acid n-heptyl estern-Heptyl acetate (natural)Heptanol acetateFEMA No. 2547
名称をさらに表示
酢酸ヘプチルn-ヘプチルアセタートヘプチル=アセタートアセタートC-7ヘプチルアセテ-トヘプチルアセタートヘプチル アセタート1-Ethylpentyl acetateheptylFEMA 2547acetatec-7Heptylacetatn-Heptylacetat1-heptylacetate
EINECS 203-932-8DTXSID9047124NSC 3833NSC-3833BRN 1752297UNII-6551B78I5UAI3-020726551B78I5U
データベース識別子
- CAS
112-06-1- PubChem CID
- 8159
- DTXSID
DTXSID9047124- ChEMBL
CHEMBL2228455- ChEBI
CHEBI:165651- UNII
- 6551B78I5U
- EC Number
- 203-932-8
- Nikkaji
- J33.459F
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 7
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 99.7
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Heptyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.875 (USCG, 1999) - Less dense than water; will float
0.87505(15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, ether; insoluble in water
(in ethanol)
Flash Point154 °F (USCG, 1999)
Boiling Point
378.5 °F at 760 mmHg (USCG, 1999)
192.00 to 193.00 °C. @ 760.00 mm Hg
192 °C
Melting Point
-58.4 °F (USCG, 1999)
-50 °C
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 99.4% (317 of 319) of all reports.
Not Classified
Aggregated GHS information provided per 319 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Acetic acid, heptyl ester
Regulation (EC) No 1831/2003 (amended)
Heptyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Acetic acid, heptyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsSpecial Hazards of Combustion Products: When heated to decomposition, it emits acrid smoke and fumes. (USCG, 1999)
Health HazardsMay be harmful by inhalation, ingestion or skin absorption. Irritating to eyes, skin, and mucous membrane. (USCG, 1999)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
HEPTYL ACETATE 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 ReactionsNo rapid reaction with air. No rapid reaction with water.
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationAcetic acid, heptyl ester: ACTIVE
応用分野
説明Heptyl acetate has a pleasant odor suggestive of pear (rose) and a sweet apricot-like taste. May be synthesized from n-heptyl alcohol and acetyl chloride in ether solution in the presence of magnesium dust.
天然物の起源Heptyl alcohol has been reported found in the essential oil of Litsea zeylanica; the corresponding ester has not yet been identifed among the constituents of essential oils Also reported found in fresh apple, apricot, banana, citrus peel oils, melon, pear, plum, Japanese plum, quince, ginger, blue cheese, beef fat, beer, rum, malt whiskey and sparkling wine
使用Artificial fruit essences.
一般的な説明Colorless liquid.
調製方法
製造方法From n-heptyl alcohol and acetyl chloride in ether solution in the presence of magnesium dust.
上流・下流製品情報
上流原料
関連反応
2 件
化合物ノート
読み込み中…