基本情報
- CAS
5454-28-4- 標準SMILES
CCCCCCC(=O)OCCCC- InChIKey
YPQSPODHFDGVAC-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
Butyl heptanoate is a fatty acid ester.
名称と識別子
- 優先名称
- Butyl heptanoate
- IUPAC
- butyl heptanoate
- 現地名
- エナント酸ブチル
- 英語名
- BUTYL HEPTANOATE
- 分子式
- C11H22O2
- 分子量
- 186.29
名称と別名
BUTYL HEPTANOATE5454-28-4Butyl heptylateButyl heptoateHeptanoic acid, butyl estern-Butyl heptanoateFEMA No. 2199n-Butyl n-heptanoateNSC-230480Y61V5656MHeptanoic acid butyl esterUNII-0Y61V5656M
名称をさらに表示
ヘプタン酸ブチルエナント酸ブチルブチルヘプタノエ-トブチル ヘプタノアートFEMA 2199Butyl enanthateBUTYLOENANTHATEn-Butyl heptoaten-Butyl enanthateBUTYL HEPTANOATE 98+%
EINECS 226-707-6NSC 23048AI3-30738Butyl heptanoate, >=98%SCHEMBL129577SCHEMBL131584SCHEMBL131585SCHEMBL7839859
データベース識別子
- CAS
5454-28-4- PubChem CID
- 21596
- DTXSID
DTXSID9063906- ChEBI
CHEBI:179385- UNII
- 0Y61V5656M
- EC Number
- 226-707-6
- Nikkaji
- J115.080D
物性
構造計算による物性
- XLogP
- 3.8
- 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 PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8555 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most organic solvents
(in ethanol)
Boiling Point
226.20 °C. @ 760.00 mm Hg
226.2 °C
Melting Point-68.4 °C
Vapor Pressure0.08 [mmHg]
Refractive Index1.4228
Physical Description
Liquid; [Sigma-Aldrich MSDS]
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Heptanoic acid, butyl ester
Heptanoic acid, butyl 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 environment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See 2-Ethylhexyl acetate.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2915900000
- risk_code
- 36/37/38
- hazard_code
- Xi
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationHeptanoic acid, butyl ester: ACTIVE
応用分野
天然物の起源Reported found in fresh apple; the acid has been reported present in various plants.
使用Butyl Heptanoate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it is stored in glass or tin containers. it is used in flavors such as apple, blackberry, and ginger beer with applications in candy and baked goods at 25 ppm.
調製方法
製造方法By direct esterification of the acid with n-butyl alcohol in the presence of mineral acids or in benzene solution in the presence of p-toluene sulfonic acid; it has been prepared together with other products from heptyl aldehyde and aluminum butylate in butyl alcohol at 25 to 30°C.
上流・下流製品情報
上流原料
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