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ウンデカン酸

Undecanoic Acid

HCID 8180
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
112-37-8
標準SMILES
CCCCCCCCCCC(=O)O
InChIKey
ZDPHROOEEOARMN-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

Undecanoic acid is a white crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.

名称と識別子

優先名称
Undecanoic Acid
IUPAC
undecanoic acid
現地名
ウンデカン酸
英語名
Hendecanoic acid
分子式
C11H22O2
分子量
186.29

名称と別名

UNDECANOIC ACID112-37-8Hendecanoic acidUndecylic acidn-Undecoic acidn-Undecanoic acidn-Undecylic acidUndecoic acid1-Decanecarboxylic acidDTXSID8021690NSC-7885138ON3IIQG
名称をさらに表示
ウンデカン酸ヘンデシル酸ヘンデカン酸ウンデシル酸ｎ－ウンデカン酸N-ウンデシル酸N-ヘンデカン酸n-ヘンデカン酸(n-ウンデカン酸)N‐ウンデカン酸ウンデカン酸標準品ヘンデカン酸標準品FEMA 3245Hendecylic acidUNDECYCLIC ACIDCARBOXYLIC ACID C1111:0acid c-11AKOS 212-94Undecansαure
CHEBI:32368DTXCID001690RefChem:193083203-964-2undecanoateFEMA No. 3245Undecanoate [USAN]MFCD00002730

データベース識別子

CAS
112-37-8
PubChem CID
8180
DTXSID
DTXSID8021690
ChEMBL
CHEMBL108030
ChEBI
CHEBI:32368
UNII
138ON3IIQG
EC Number
203-964-2
Nikkaji
J1.993C

物性

構造計算による物性補完中

XLogP
3.7
極性表面積
37.3 Ų
水素結合供与体数
1
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

Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
Cosmetics · 2 件

Cosmetic ingredients (Undecanoic Acid) -> CIR (Cosmetic Ingredient Review)

Antiseborrhoeic; Cleansing; Emulsifying

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Undecanoic acid) -> IFRA transparency List
LogP · 2 件

4.42

4.42

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 件

0.891 (USCG, 1999) - Less dense than water; will float

0.9948 (20 °C/20 °C)

Flavoring AgentsEU Flavoring substances
Solubility · 3 件

0.0522 mg/mL

Insoluble in water; very soluble in alcohol, chloroform, acetone

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 · 5 件

This chemical does not meet GHS hazard criteria for 1.2% (2 of 167) of reports.

Warning

H315 (98.8%): 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 167 reports by companies from 11 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: Undecanoic acid

Undecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanoic acid 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: 16-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16828

Undecanoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Fire HazardsSpecial Hazards of Combustion Products: Dust explosion is possible. (USCG, 1999)
Health HazardsMay be harmful by inhalation, ingestion or skin absorption. Material is irritating to mucous membrane and upper respiratory tract. Causes eye and skin irritation. (USCG, 1999)
Hazards Summary · 1 件

A mild skin irritant; Causes convulsions in intravenous lethal-dose studies of mice; [RTECS] Causes severe skin irritation and serious eye injury; Brief contact can causes second- and third-degree skin burns; Vapors, dust, or mist causes severe eye and throat irritation and may cause injury to the eye and lung; [CHRIS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Uses · 2 件

CIR ingredient: Undecanoic Acid

Used as flavoring agent or adjuvant; [FDA]

U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesSoil amendments (fertilizers)
Industry UsesSoil amendments (fertilizers)
Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Cosmetics -> Antiseborrhoeic; Cleansing; Emulsifying

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Undecanoic acid: ACTIVE

応用分野 · 6 件

解説C11H22O2(186.29)．CH3(CH2)9COOH．ウンデカン酸は，キク科マンシュウアサギリ草Artemisia frigida中に存在する．ひまし油中にも少量含まれている．10-ウンデセン酸を水素付加すると得られる．無色の鱗(りん)片状結晶．融点28 ℃，沸点284 ℃．d20"0.9948．nD70"1.4203．水に不溶，エタノール，エーテルに可溶．エステルの合成原料として用いられる．10-ウンデセン酸同様，皮膚疾患に薬効がある．森北出版「化学辞典（第2版）

用途エステルの製造原料に用いられる。

説明Undecanoic acid is a saturated fatty acid containing eleven carbons (C11:0). It is cytotoxic to certain filamentous fungi and is used to study fungal mechanisms of resistance. Undecanoic acid is also used to acylate larger molecules.

天然物の起源Occurs naturally in butter and in the oil of Artemisisa frigida Willd.; also reported found in the oils of Chamaecyparis pisifera Engl., wild thyme, Thymus marschollianus and coconut. Also reported found in apple, banana, sour cherry, lemon and mandarin peel oil, grapefruit juice, guava, grapes, papaya, many cheeses, milk powder, chicken and beef fat, cooked mutton, cured pork, beer, cognac, rum, whiskies, white wine, tea, coconut milk, beans, licorice, mango, mushrooms, rice, sake, wort, loquat, scallop and maté.

関連反応

17 件
反応記録を作成
HRID 161665 の反応式
HRID 161665反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 277591 の反応式
HRID 277591反応物としてuspto-grants-2002_03
HRID 440971 の反応式
HRID 440971反応物としてuspto-grants-1996_05
HRID 688115 の反応式
HRID 688115反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 712928 の反応式
HRID 712928反応物としてuspto-grants-2015_11
HRID 1005562 の反応式
HRID 1005562反応物としてuspto-grants-2000_04
HRID 1081643 の反応式
HRID 1081643反応物としてuspto-grants-1996_12
HRID 1203432 の反応式
HRID 1203432反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
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化合物ノート

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(in ethanol)

Flash Pointgreater than 230 °F (USCG, 1999)
Boiling Point · 2 件

442.2 °F at 160 mmHg (USCG, 1999)

284 °C

物理化学的性質

融点
28 · 28-31 °C(lit.)
沸点
228 °C160 · 228 °C160 mm Hg(lit.)
比重(密度)
0.89 g/cm3 · 0.89 g/cm3 (20℃)
屈折率
1.4202 · 1.4202
FEMA
3245 · 3245 | UNDECANOIC ACID
闪点
230 °F · >230 °F
貯蔵温度
room temp
溶解性
0.05 g/l · 0.05g/l 不溶
外見
低融点固体
酸解離定数(Pka)
4.79 · 4.79±0.10(Predicted)
比重
0.9948 · 0.9948
色
白色～淡黄色
臭い (Odor)
100 %で。ワックスのようなクリーミーなチーズ、脂肪の多いココナッツ · 100.00%で。ワックスのようなクリーミーなチーズ、脂肪の多いココナッツ
においのタイプ
ワックスっぽい
由来生物
synthetic
爆発限界(explosive limit)
0.6 % · 0.6%(V)
水溶解度
不溶性
JECFA Number
108 · 108
BRN
1759287 · 1759287
Henry's Law Constant
7.7 · 7.7×100 mol/(m3Pa) at 25℃, Yaws (2003)
化粧品成分の機能
界面活性剤 - 乳化剤皮脂抑制香料界面活性剤 - 洗浄クレンジング
InChI
1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
InChIKey
ZDPHROOEEOARMN-UHFFFAOYSA-N
SMILES
CCCCCCCCCCC(O)=O
LogP
4.5 · 4.50
CAS データベース
112 · 112-37-8(CAS DataBase Reference)
NISTの化学物質情報
Undecanoic acid(112-37-8)
EPAの化学物質情報
Undecanoic acid (112-37-8)

化学的性質

化学的特性white to pale yellowish low melting solid

Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 件

A weak carboxylic acid. Neutralizes bases with the evolution of substantial amounts of heat to produce water plus a salt. Reacts with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Can generate flammable and/or toxic gases and heat by reaction with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Reacts in with aqueous solutions of nitrites and thiosulfates (to give H2S and SO3) and dithionites (to give SO2) and heat. Reaction with solutions of carbonates and bicarbonates generate a harmless gas (carbon dioxide) but still heat. Can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. May initiate polymerization reactions. May serve as a catalyst.

Air and Water ReactionsDust explosion is possible. (USCG, 1999). Insoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)

安全と保護具

Fire FightingFire Extinguishing Agents Not to Be Used: Water may not be effective.
First AidINHALATION: Call for medical aid. Remove the victim to fresh air. If not breathing give artificial respiration. If breathing is difficult give oxygen.
Nonfire Spill ResponseNeutralizing Agents for Acids and Caustics: Sodium bicarbonate solution (USCG, 1999)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.
Toxicity Summary · 2 件

The CIR Expert Panel concluded that the following ingredients are safe in the present practices of use andconcentration described in the safety assessment when formulated to be non-irritating and non-sensitizing, which may be basedon a QRA...Undecanoic Acid...

Safe for use in cosmetics, with qualifications

安全データ

wgk
1
tsca
TSCA listed
rtecs
YQ2275000
hs_code
29159080
risk_code
36/37/38
化審法
(2)-608
hazard_code
Xi
hazard_note
Irritant
safety_code
26-36
ストレージクラス
11 - Combustible Solids

使用Intermediates of Liquid Crystals

一般的な説明White crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.

調製方法

製造方法Hendecanoic acid can be produced by reduction of Undecylenic acid, which is generally obtained from Castor oil.

上流・下流製品情報

下流製品

ウンデカン酸エチルウンデカナール11-ヒドロキシウンデカン酸(E)-3-オクチルアクリル酸1-アミノウンデカン1-ウンデカノール17β-エストラジオール3,17-ジウンデカノアート

補足説明

定義ChEBI: A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series.