Grundinformationen
- Standard-SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O- InChIKey
VKOBVWXKNCXXDE-UHFFFAOYSA-N- Summenformel
- C20H40O2
- Durchschnittliche Molmasse
- 312,5 g/mol
- Monoisotopische Masse
- 312,30283051
Namen und Bezeichner
- Bevorzugter Name
- Eicosanoic Acid
- IUPAC
- icosanoic acid
- Lokaler Name
- Icosansure
- Englischer Name
- Arachidic acid
- Summenformel
- C20H40O2
- Molmasse
- 312.53
Namen und Synonyme
Arachidic acidIcosanoic acidEICOSANOIC ACID506-30-9Arachic acidn-Eicosanoic acidPQB8MJD4RBDTXSID1060134CHEBI:28822C20:0NSC-93983fatty acid 20:0
Weitere Namen anzeigen
C20CAPRICIcosansureEicosansαureeicosoic acid
RefChem:5559DTXCID3040859208-031-3Arachidinic acidMFCD00002755Arachidicn-eicosanoate[1-Hydroxy-3-(methylisopentylamino)propylidene] Bisphosphonic Acid Monosodium Salt(Ibandronic Acid Impurity)
Datenbank-Bezeichner
- CAS
506-30-9- PubChem CID
- 10467
- DTXSID
DTXSID1060134- ChEMBL
CHEMBL1173381- ChEBI
CHEBI:28822- UNII
- PQB8MJD4RB
- EC Number
- 208-031-3
- Nikkaji
- J2.607G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 8,5
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 18
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 226
Experimentelle und physikochemische Eigenschaften
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]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 74 · 74-76 °C(lit.)
- Siedepunkt
- 328 °C · 328 °C
- Dichte
- 4100 · d4100 0.8240
- Dampfdruck
- 0 Pa · 0Pa at 25℃
- Brechungsindex
- 100 · nD100 1.4250
- Flammpunkt
- 110 °C · 110 °C
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 50 mg/mL, · chloroform: 50 mg/mL, clear, colorless
- pka
- 4.78 · 4.78±0.10(Predicted)
- Aggregatzustand
- Glistening Powder or Flakes
- Farbe
- White
- Wasserlöslichkeit
- practically insoluble
- Spezifische Wärmekapazität
- 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)
- Kosmetik-Inhaltsstoffe Funktionen
- SURFACTANT - EMULSIFYINGSURFACTANT - CLEANSINGCLEANSINGOPACIFYING
- 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℃
- CAS Datenbank
- 506 · 506-30-9(CAS DataBase Reference)
- NIST chemische Informationen
- Eicosanoic acid(506-30-9)
- EPA chemische Informationen
- Eicosanoic acid (506-30-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
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
Regulatorische Informationen
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
Sicherheitsdaten
- wgk
- -
- tsca
- TSCA listed
- hs_code
- 29159000
- RTECS-Nr.
- JX3780000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 24/25-36-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsPlacenta
Cellular LocationsCytoplasm；Extracellular；Membrane
Verwendung und Herstellung
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
Anwendungen
OccurrenceArachidic acid is a saturated long-chain fatty acid and a minor constituent of peanut oil, coconut oil and corn oil.
VerwendenArachidic 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.
Darstellung
synthetischeEicosanoic 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.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: 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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