Phytanic Acid

HCID 26840CAS 14721-66-5

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Grundinformationen

Standard-SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChIKey: RLCKHJSFHOZMDR-UHFFFAOYSA-N
Summenformel: C20H40O2
Durchschnittliche Molmasse: 312,5 g/mol
Monoisotopische Masse: 312,30283052

Überblick

Phytanic acid is a branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is functionally related to a hexadecanoic acid. It is a conjugate acid of a phytanate. It derives from a hydride of a phytane.

Namen und Bezeichner

Bevorzugter Name: Phytanic Acid
IUPAC: 3,7,11,15-tetramethylhexadecanoic acid

Namen und Synonyme

PHYTANIC ACID14721-66-53,7,11,15-Tetramethylhexadecanoic acidPhytanoic acidHexadecanoic acid, 3,7,11,15-tetramethyl-DTXSID808645268OYE5TF5VL3,7,11,15-Tetramethyl-hexadecansaeure3,7,11,15-tetramethyl-hexadecanoic acidCHEBI:16285NSC-108698Acid, Phytanic

Weitere Namen anzeigen

RefChem:174094DTXCID00813031630-841-43,7R,11R,15-tetramethyl-hexadecanoic acidUNII-8OYE5TF5VLMFCD00133772NSC 108698SCHEMBL7888

Datenbank-Bezeichner

CAS: 14721-66-5
PubChem CID: 26840
DTXSID: DTXSID80864526
ChEMBL: CHEMBL1215869、CHEMBL4853893
ChEBI: CHEBI:16285
EC Number: 630-841-4
Nikkaji: J14.320K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 8,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 14
Schwere Atome: 22
Formalladung: 0
Komplexität: 273

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Collision Cross Section183.17 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.

Warning

H315 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.