기본 정보
- 표준 SMILES
CCCCCCCCCCC(=O)O- InChIKey
ZDPHROOEEOARMN-UHFFFAOYSA-N- 분자식
- C11H22O2
- 평균 분자량
- 186.29 g/mol
- 단동위원소 질량
- 186.16197994
개요
Undecanoic acid is a white crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.
이름 및 식별자
- 우선 이름
- Undecanoic Acid
- IUPAC
- undecanoic acid
- 현지명
- 운데카논산
- 영어명
- Hendecanoic acid
- 분자식
- C11H22O2
- 분자량
- 186.29
이름 및 동의어
UNDECANOIC ACID112-37-8Hendecanoic acidUndecylic acidn-Undecoic acidn-Undecanoic acidn-Undecylic acidUndecoic acid1-Decanecarboxylic acidDTXSID8021690NSC-7885138ON3IIQG
이름 더 보기
운데카논산운데카노익애씨드운데칸산FEMA 3245Hendecylic acidUNDECYCLIC ACIDCARBOXYLIC ACID C1111:0acid c-11AKOS 212-94Undecansαure
CHEBI:32368DTXCID001690RefChem:193083203-964-2undecanoateFEMA No. 3245Undecanoate [USAN]MFCD00002730
데이터베이스 식별자
- CAS
112-37-8- PubChem CID
- 8180
- DTXSID
DTXSID8021690- ChEMBL
CHEMBL108030- ChEBI
CHEBI:32368- UNII
- 138ON3IIQG
- EC Number
- 203-964-2
- Nikkaji
- J1.993C
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 121
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
Cosmetics
Cosmetic ingredients (Undecanoic Acid) -> CIR (Cosmetic Ingredient Review)
Antiseborrhoeic; Cleansing; Emulsifying
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Undecanoic acid) -> IFRA transparency List
LogP
4.42
4.42
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.891 (USCG, 1999) - Less dense than water; will float
0.9948 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
0.0522 mg/mL
Insoluble in water; very soluble in alcohol, chloroform, acetone
(in ethanol)
Flash Pointgreater than 230 °F (USCG, 1999)
Boiling Point
442.2 °F at 160 mmHg (USCG, 1999)
284 °C
물리화학적 성질
- 녹는점
- 28 · 28-31 °C(lit.)
- 끓는 점
- 228 °C160 · 228 °C160 mm Hg(lit.)
- 밀도
- 0.89 g/cm3 · 0.89 g/cm3 (20℃)
- 굴절률
- 1.4202 · 1.4202
- FEMA
- 3245 · 3245 | UNDECANOIC ACID
- 인화점
- 230 °F · >230 °F
- 저장 조건
- room temp
- 용해도
- 0.05 g/l · 0.05g/l 불용성
- 물리적 상태
- 저융점 고체
- 산도 계수 (pKa)
- 4.79 · 4.79±0.10(Predicted)
- Specific Gravity
- 0.9948 · 0.9948
- 색상
- 흰색에서 연한 노란색
- 냄새
- 100 %에서 · 100.00%에서. 밀랍 크림 치즈 지방 코코넛
- 냄새 유형
- 밀랍같은
- 생물학적 소스
- synthetic
- 폭발한계
- 0.6 % · 0.6%(V)
- 수용성
- 불용성
- JECFA Number
- 108 · 108
- BRN
- 1759287 · 1759287
- Henry's Law Constant
- 7.7 · 7.7×100 mol/(m3Pa) at 25℃, Yaws (2003)
- 화장품 원료 기능
- 계면활성제 - 유화제피지 억제향기계면활성제 - 세정세척제
- 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
- NIST
- Undecanoic acid(112-37-8)
- EPA
- Undecanoic acid (112-37-8)
화학적 성질
white to pale yellowish low melting solid
안전 및 규제
GHS 분류
GHS Classification
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.
유해성 정보
Regulatory Information
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
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]
Reactive GroupAcids, Carboxylic
Reactivity Profile
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%)
안전 및 보호
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)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
Toxicity Summary
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
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YQ2275000
- HS 번호
- 29159080
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-35060
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Uses
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
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Antiseborrhoeic; Cleansing; Emulsifying
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Undecanoic acid: ACTIVE
응용 분야
개요Undecanoic 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.
출처Occurs 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.
용도Intermediates of Liquid Crystals
일반 설명White crystalline solid. Insoluble in water. Specific gravity 0.85. Hence floats on water.
제조 방법
Hendecanoic acid can be produced by reduction of Undecylenic acid, which is generally obtained from Castor oil.
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: 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.
관련 반응
17건
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