ウンデカナール
Undecanal
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基本情報
- CAS
112-44-7- 標準SMILES
CCCCCCCCCCC=O- InChIKey
KMPQYAYAQWNLME-UHFFFAOYSA-N- 分子式
- C11H22O
- 平均分子量
- 170.29 g/mol
- 単同位体質量
- 170.16706532
概要
Undecanal is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as a volatile oil component, an antimycobacterial drug and a plant metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
名称と識別子
- 優先名称
- Undecanal
- IUPAC
- undecanal
- 現地名
- ウンデカナール
- 英語名
- Undecanal
- 分子式
- C11H22O
- 分子量
- 170.29
名称と別名
UNDECANAL112-44-7Undecyl aldehydeUndecanaldehyden-UndecanalUndecylic aldehyde1-UndecanalHendecanalHendecanaldehydeUndecylaldehyden-Undecyl aldehydeC11 aldehyde
名称をさらに表示
ウンデカナールn-ウンデシルアルデヒドn-ウンデカナールヘンデカナールウンデカン-1-オンウンデカナールアルデヒドヘンデカンアルデヒドウンデシルアルデヒド1-ウンデカノンウンデカナ-ルウンデシル酸アルデヒドウンデカンアルデヒドウンデカナール, 97%ウンデカン-1-アールALDEHYDE C-11ALDEHYDE C-11 UNDECYLICFEMA 3092UndecanylaldehydeUndecal
FEMA No. 3092Undecanone, alpha-B6P0A9PSHNDTXSID4021688DTXCID901688NSC-22578CHEBI:46202RefChem:193068
データベース識別子
- CAS
112-44-7- PubChem CID
- 8186
- DTXSID
DTXSID4021688- ChEMBL
CHEMBL1236576- ChEBI
CHEBI:46202- UNII
- B6P0A9PSHN
- EC Number
- 203-972-6
- Nikkaji
- J61.748B
物性
構造計算による物性補完中
- XLogP
- 4.3
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 9
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 89
実験および物理化学的性質
Chemical ClassesOther Classes -> Aldehydes
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Undecanal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.825-0.832
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils, propylene glycol; insoluble in glycerol, water
1 ml in 5 ml of 70% alcohol (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
109.00 to 115.00 °C. @ 5.00 mm Hg
223 °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
Warning
H315 (84%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1877 reports by companies from 15 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: Undecanal
Undecanal is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanal 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: 22-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10847
Undecanal: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin irritant; [RTECS] n-Alkyl Aldehydes: Category members and supporting chemicals demonstrate skin and eye irritation; No evidence of skin sensitization; Low acute toxicity by dermal and oral exposure; Moderate acute inhalation toxicity; Moderate to high toxicity by repeated inhalation exposures; Moderate toxicity by repeated-dose oral administration; Low hazards for reproductive and developmental toxicity; [EPA ChAMP: Hazard Characterization] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (84%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YQ1500000
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesFragrance
Industry UsesIntermediate
Household ProductsInformation on 13 consumer products that contain Undecanal 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
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Undecanal: ACTIVE
応用分野
用途性フェロモン研究、香料材料、有機合成原料。
天然物の起源Reported found in essential oils of citrus peels, lemon, caviar, cooked beef, chicken, lamb, pork, coriander leaf, cucumber, fish, grapefruit juice, apple, orange juice, bilberry, cranberry, raspberry, blackberry, carrot, celery, baked potato, Gruyere cheese, Russian cheese, butter, milk, fatty fish, hop oil, beer, cognac, tea, peanut oil, pecan, starfruit, coriander seed, rice, calamus, buckwheat, red sage, loganberry and maté.
Undecanal is a flavoring agent that is a liquid, colorless or pale yellow, with a sweet odor. it is soluble in most fixed oils, mineral oil, and propylene glycol; insoluble in glycerin. it is obtained by chemical synthesis. it is also termed aldehyde c-11 undecyclic and n-undecyl aldehyde.
関連反応
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