基本情報
- CAS
105-21-5- 標準SMILES
CCCC1CCC(=O)O1- InChIKey
VLSVVMPLPMNWBH-UHFFFAOYSA-N- 分子式
- C7H12O2
- 平均分子量
- 128.17 g/mol
- 単同位体質量
- 128.08372962
概要
Dihydro-5-propyl-2(3H)-furanone is a lactone.
名称と識別子
- 優先名称
- gamma-Heptalactone
- IUPAC
- 5-propyloxolan-2-one
- 現地名
- γ-ヘプタノラクトン
- 英語名
- 4-Heptanolide
- 分子式
- C7H12O2
- 分子量
- 128.17
名称と別名
gamma-Heptalactone105-21-54-Heptanolide5-propyloxolan-2-onegamma-Heptanolactone2(3H)-Furanone, dihydro-5-propyl-Heptan-4-olide1,4-HeptanolideHeptanolide-4,1gamma-Propiobutyrolactonegamma-Propyl-gamma-butyrolactoneFEMA No. 2539
名称をさらに表示
γ-ヘプタノラクトンγヘプタラクトンγ-エナントノラクトンγ-ヘプタラクトン4-ヘプタノリドヘプタラクトン, Γ-γ-HeptalactoneFEMA 25395-Propyldihydro-2(3H)-furanoneγ-heptalactoneΓ-HEPTALACTONEγ-Heptanolactone
.gamma.-Heptalactone.gamma.-Heptanolactone4-Hydroxyheptanoic acid, gamma-lactonegamma-Heptalactone (natural)DTXSID50476114-Propyl-4-hydroxybutanoic acid lactoneUNII-U4XIN3U7DHU4XIN3U7DH
データベース識別子
- CAS
105-21-5、57129-71-2- PubChem CID
- 7742
- DTXSID
DTXSID5047611- ChEMBL
CHEMBL365316- ChEBI
CHEBI:89744- UNII
- U4XIN3U7DH
- EC Number
- 203-279-9
- Nikkaji
- J79.443K
物性
構造計算による物性
- XLogP
- 1.1
- 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
- 2
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 109
実験および物理化学的性質
Chemical ClassesOther Classes -> Lactones
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
FragrancesFragrance Ingredient (gamma-Heptalactone) -> IFRA transparency List
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Density0.997-1.004 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol and most fixed oils
(in ethanol)
Boiling Point61-62 °C (2 mmHg)
Refractive Index1.439-1.445
Physical Description
Colorless liquid; [Aldrich MSDS]
colourless, slightly oily liquid with a coconut, sweet, malty, caramel odour
物理化学的性質
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 94.8% (1578 of 1664) of all reports.
Not Classified
Aggregated GHS information provided per 1664 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2(3H)-Furanone, dihydro-5-propyl-
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Heptan-4-olide (EC: 203-279-9)
2(3H)-Furanone, dihydro-5-propyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Aldrich MSDS] See Butyrolactone.
Hazard Classes and CategoriesNot Classified
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LU3697000
- 毒性
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 20, Pg. 703, 1982.
- hs_code
- 29322090
- risk_code
- 38-36/38
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2(3H)-Furanone, dihydro-5-propyl-: ACTIVE
応用分野
用途有機合成原料。
説明y-Heptalactone has a sweet, nut-like, caramel odor and a malty, caramel, sweet, herbaceous taste. This substance may be obtained in low yields by hydrogenation of ethyl P-furylacrylate;1 by lactoniation of heptenoic acid; also by condensation of methylacrylate butyl alcohol using a catalyst.
天然物の起源Reported found in green tea, asparagus, beer, strawberry, peach and beef
使用Food additive.
一般的な説明γ-Heptalactone is a volatile flavor compound found in mangoes, strawberries, pineapples as well as in some dairy products. It is used as a flavoring agent in the food and cosmetic industry.
調製方法
製造方法Obtained in low yields by hydrogenation of ethyl β-furylacrylate; by lactoniation of heptonic acid; also by condensation of methylacrylate butyl alcohol using a catalyst.
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…