기본 정보
- 표준 SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O- InChIKey
VKOBVWXKNCXXDE-UHFFFAOYSA-N- 분자식
- C20H40O2
- 평균 분자량
- 312.5 g/mol
- 단동위원소 질량
- 312.30283051
이름 및 식별자
- 우선 이름
- Eicosanoic Acid
- IUPAC
- icosanoic acid
- 현지명
- 에이코사노 산
- 영어명
- Arachidic acid
- 분자식
- C20H40O2
- 분자량
- 312.53
이름 및 동의어
Arachidic acidIcosanoic acidEICOSANOIC ACID506-30-9Arachic acidn-Eicosanoic acidPQB8MJD4RBDTXSID1060134CHEBI:28822C20:0NSC-93983fatty acid 20:0
이름 더 보기
에이코사노산에이코사노산아라키딕애씨드아라크산아라키딘산1-에이코산산C20CAPRICIcosansureEicosansαureeicosoic acid
RefChem:5559DTXCID3040859208-031-3Arachidinic acidMFCD00002755Arachidicn-eicosanoate[1-Hydroxy-3-(methylisopentylamino)propylidene] Bisphosphonic Acid Monosodium Salt(Ibandronic Acid Impurity)
데이터베이스 식별자
- CAS
506-30-9- PubChem CID
- 10467
- DTXSID
DTXSID1060134- ChEMBL
CHEMBL1173381- ChEBI
CHEBI:28822- UNII
- PQB8MJD4RB
- EC Number
- 208-031-3
- Nikkaji
- J2.607G
물성
구조 계산 물성
- XLogP
- 8.5
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 226
실험 및 물리화학적 성질
LogP9.29
Boiling Point328.00 °C. @ 760.00 mm Hg
Melting Point75.4 °C
Physical Description
Liquid; Other Solid
Solid; [Merck Index] White crystalline flakes; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
1.25
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
2380；2366；2359
2365.3；2380；2359；2359；377.8
Collision Cross Section
184.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
183.41 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
186.36 Ų [M-H]- [CCS Type: DT; Method: stepped-field]；199.97 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
186.17 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
185.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
185.9 Ų [M-H]-；185 Ų [M-H]-
물리화학적 성질
- 녹는점
- 74 · 74-76 °C(lit.)
- 끓는 점
- 328 °C · 328 °C
- 밀도
- 4100 · d4100 0.8240
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 100 · nD100 1.4250
- 인화점
- 110 °C · 110 °C
- 저장 조건
- -20 °C · -20°C
- 용해도
- 50 mg/mL, · 클로로포름: 50mg/mL, 투명, 무색
- 산도 계수 (pKa)
- 4.78 · 4.78±0.10(Predicted)
- 물리적 상태
- 반짝이는 가루 또는 조각
- 색상
- 하얀색
- 수용성
- 실질적으로 불용성
- 비열
- 1.74 J/ · Cp(crystal): 1.74 J/(g·K), at 25℃
- Merck
- 14 · 14,764
- BRN
- 1788211 · 1788211
- Henry's Law Constant
- 1.7 · 1.7×10-1 mol/(m3Pa) at 25℃, Abraham (2003)
- 화장품 원료 기능
- 계면활성제 - 유화제계면활성제 - 세정세척제불투명화
- InChI
- 1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
- InChIKey
- VKOBVWXKNCXXDE-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCCC(O)=O
- LogP
- 1.571 at · 1.571 at 33℃
- NIST
- Eicosanoic acid(506-30-9)
- EPA
- Eicosanoic acid (506-30-9)
화학적 성질
Arachidic acid is also known as eicosanoic acid or Icosanoic acid, formula CH3(CH2)18COOH. A widely distributed, but minor, component of the fats of certain edible vegetable oils. Shining, white crystalline leaflets; soluble in ether, slightly soluble in water. Decomposes at 328 C. Commercial product derived from groundnut (peanut) oil. Used in organic synthesis, lubricating greases, waxes, and plastics. Source of arachidyl alcohol.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 10.2% (29 of 285) of reports.
Warning
H315 (89.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (53%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 285 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 29 of 285 reports by companies.；There are 5 notifications provided by 256 of 285 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Eicosanoic acid
Eicosanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Eicosanoic 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: Cease Manufacture Update: 04-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11014
Eicosanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Eicosanoic acid: Environment tier I assessment；IMAP assessments - Eicosanoic acid: Human health tier I assessment
Hazards Summary
n-Alkyl carboxylic acids: Category members demonstrate low acute oral, dermal, and inhalation toxicity; Low potential to cause skin sensitization; Low repeated-dose toxicity; Low or no reproductive or developmental toxicity; [EPA ChAMP: Hazard Characterization] A skin and strong eye irritant; [Alfa Aesar MSDS]
EPA Safer ChemicalChemical: Eicosanoic acid； Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.
Hazard Classes and CategoriesSkin Irrit. 2 (89.8%)；Eye Irrit. 2 (89.8%)；STOT SE 3 (53%)
독성 정보
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...Arachidic Acid...
Safe for use in cosmetics, with qualifications
규제 정보
Regulatory Information
Chemical: Eicosanoic acid
Eicosanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Eicosanoic 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: Cease Manufacture Update: 04-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11014
Eicosanoic acid: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- -
- tsca
- TSCA listed
- rtecs
- JX3780000
- HS 번호
- 29159000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 24/25-36-26
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-01898
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsPlacenta
Cellular LocationsCytoplasm；Extracellular；Membrane
용도 및 제조
Uses
CIR ingredient: Arachidic Acid
Fatty acid present in peanut oil, vegetable oil, fish oil, etc.; [Merck Index]
U.S. Production2023: 1,000,000 - <2,500,000 lb；2022: 1,000,000 - <2,500,000 lb；2021: 1,000,000 - <2,500,000 lb；2020: 1,000,000 - <2,500,000 lb
Consumer UsesSoil amendments (fertilizers)；Binder
Industry UsesIntermediate；Anti-static agent；Soil amendments (fertilizers)；Surfactant (surface active agent)；Lubricating agent；Binder
Household ProductsInformation on 20 consumer products that contain Arachidic acid in the following categories is provided:；• Personal Care
Use Classification
EPA Safer Chemical Functional Use Classes -> Surfactants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Cosmetics -> Emulsifying
General Manufacturing Information
Mining (except Oil and Gas) and support activities；Plastics Product Manufacturing；Miscellaneous Manufacturing；Food, beverage, and tobacco product manufacturing；Paper Manufacturing；All Other Basic Organic Chemical Manufacturing
Eicosanoic acid: ACTIVE
응용 분야
출처Arachidic acid is a saturated long-chain fatty acid and a minor constituent of peanut oil, coconut oil and corn oil.
용도Arachidic acid is used in the manufacture of pharmaceuticals, soaps, cosmetics, and food packaging because of its surfactant-like properties. Arachidic acid was also used for the dispersion of the monolayer. By addition of an appropriate amount of arachidic acid to a solution of [Eu(tta)3(phen)] in chloroform, stable monolayers consisting of [Eu(tta)3(phen)] and arachidic acid were obtained, and the [Eu(tta)3(phen)] were found to be dispersed homogeneously in the monolayer.
제조 방법
Eicosanoic acid is produced by catalytic hydrogenation of arachidonic acid. Arachidonic acid is obtained from food or by desaturation and chain elongation of the plant-rich essential fatty acid, linoleic acid.
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: Icosanoic acid is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate.
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