基本情報
- CAS
104-67-6- 標準SMILES
CCCCCCCC1CCC(=O)O1- InChIKey
PHXATPHONSXBIL-UHFFFAOYSA-N- 分子式
- C11H20O2
- 平均分子量
- 184.27 g/mol
- 単同位体質量
- 184.14632988
概要
Xi-gamma-Undecalactone is a lactone.
名称と識別子
- 優先名称
- Gamma-undecalactone
- IUPAC
- 5-heptyloxolan-2-one
- 現地名
- γ-ウンデカノラクトン
- 英語名
- Undecan-4-olide
- 分子式
- C11H20O2
- 分子量
- 184.28
名称と別名
Gamma-undecalactone104-67-6Undecan-4-olide5-heptyloxolan-2-one2(3H)-Furanone, 5-heptyldihydro-PersicolPeach aldehydePeach lactone5-Heptyldihydro-2(3H)-furanone1,4-Undecanolidegamma-UndecanolactoneAldehyde C-14 peach
名称をさらに表示
γ-ウンデカノラクトン4-ヘプチル-4-ヒドロキシ酪酸ラクトンウンデカラクトン4-ヒドロキシウンデカン酸ラクトン5-ヘプチルジヒドロ-2(3H)-フラノンピーチアルデヒド4-ヒドロキシウンデカン酸1,4-ラクトン5-ヘプチルテトラヒドロフラン-2-オン5-ヘプチルオキソラン-2-オン5-ヘプチル-4,5-ジヒドロフラン-2(3H)-オン5-ヘプチル-4,5-ジヒドロ-2(3H)-フラノンピーチラクトンペルシコール4-ウンデカノリドγ-ウンデカラクトン4-ヒドロキシウンデカン酸γ-ラクトン５ヘプチルテトラヒドロ２フラノンΓ‐ウンデカラクトン5-ヘプチルジヒドロフラン-2(3H)-オンウンデカラクトン, Γ-γ-UndecalactoneALDEHYDE C-14δ-Undecalactoneγ-Unsecalactoneγ-UndecalactonePeach
1,4-Hendecanolide4-Hydroxyundecanoic acid lactonegamma-Undecanolide.gamma.-UndecalactoneFEMA No. 3091gamma-Undekalaktongamma-Heptyl-gamma-butyrolactoneQB1T0AG2YL
データベース識別子
- CAS
104-67-6- PubChem CID
- 7714
- DTXSID
DTXSID4034287- ChEMBL
CHEMBL195827- ChEBI
CHEBI:89362- UNII
- QB1T0AG2YL
- EC Number
- 203-225-4
- Nikkaji
- J1.182G
物性
構造計算による物性
- XLogP
- 3.3
- 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
- 6
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 154
実験および物理化学的性質
Chemical ClassesOther Classes -> Lactones
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
CosmeticsMasking; Solvent
FragrancesFragrance Ingredient (gamma-Undecalactone) -> IFRA transparency List
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Density0.942-0.945
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils and propylene glycol; insoluble in glycerol and in water
1 ml in 5 ml 60% alcohol (in ethanol)
Boiling Point297 °C
Refractive Index1.448-1.453
Physical Description
Dry Powder; Liquid; Liquid; CBI; Other Solid
Colorless to yellow liquid with a strong fruity odor like peaches; [Reference #1]
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 69.7% (1536 of 2205) of all reports.
H411 (10.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2205 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: 2(3H)-Furanone, 5-heptyldihydro-
Regulation (EC) No 1831/2003 (amended)
2(3H)-Furanone, 5-heptyldihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(3H)-Furanone, 5-heptyldihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14215
1,4-Undecanolide: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A moderate to severe skin irritant; Causes somnolence in oral lethal-dose studies of rats; [RTECS] No significant adverse effects observed in a 90-day or 2-year feeding studies of rats; Formulations contain 0.049% of this active ingredient and are of low acute toxicity; Limited supplementary studies from open literature for the pure substance also demonstrate low acute oral toxicity and at 2% in petroleum no irritation or sensitization to human skin; [Reference #1] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS] See Butyrolactone and gamma-Nonalactone.
Hazard Classes and Categories
Aquatic Chronic 2 (10.3%)
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Uses
Used as repellent for cats and dogs, as insecticide/repellant for house flies, cockroaches, ants, biting flies, and mosquitoes, and as a mosquito larvicide for residential and large scale public health applications; [Reference #1] Used as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesFragrance
Household ProductsInformation on 295 consumer products that contain 2(3H)-Furanone, 5-heptyldihydro- in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking; Solvent
General Manufacturing Information
Food, beverage, and tobacco product manufacturing
2(3H)-Furanone, 5-heptyldihydro-: ACTIVE
応用分野
用途1)モモ、アンズなどの果実の香味料に用いられる。2)ジャスミン、ライラック系香料の調合に用いられる。
用途食品香料 (NITE CHRIP)
天然物の起源Reported found in hydrolyzed soy protein, butter, peach, apricot and passion fruit. Also reported found in fresh apple, guava fruit, fresh blackberry, heated butter, heated beef fat, ghee, pork fat, yellow passion fruit juice, cooked scented rice, origanum (Spanish) (Coridothymus cap. (L.) Rchb.), mountain papaya, starfruit, plumcot and chicken fat.
関連反応
14 件
化合物ノート
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