Undecanal

HCID 8186CAS 112-44-7
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基本情報

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

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

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

物理化学的性質

融点
-2 °C · -2 °C (lit.)
沸点
109 · 109-115 °C/5 mmHg (lit.)
比重(密度)
0.825 g/mL · 0.825 g/mL at 25 °C (lit.)
蒸気密度
5.94 · 5.94 (vs air)
蒸気圧
38 Pa · 38Pa at 20℃
FEMA
3092 · 3092 | UNDECANAL
化学的性質 · 1 件

化学的特性Undecanal is a colorless liquid with a sweetish, fatty odor with an orange and rose undertone. It has a characteristic flavor. This chemical tends to polymerize unless tightly sealed. It is soluble in oils and alcohol, but insoluble in glycerol and water. Additionally, it is combustible.

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 4 件

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 · 1 件

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
hs_code
2912.19.5000
risk_code
36/37/38-38
化審法
(2)-494

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 · 4 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 4 件

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.

使用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.

一般的な説明Undecanal is a volatile flavor compound identified in grapefruit oil and orange essential oil. It is used as a pharmaceutical intermediate.

調製方法

製造方法Usually prepared by oxidation of the corresponding alcohol or reduction of the corresponding acid.

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
補足説明 · 1 件

定義ChEBI: 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 an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.

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