Phytanic Acid

HCID 26840CAS 14721-66-5

基本情報

標準SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChIKey: RLCKHJSFHOZMDR-UHFFFAOYSA-N
分子式: C20H40O2
平均分子量: 312.5 g/mol
単同位体質量: 312.30283052

概要

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.

名称と識別子

優先名称: Phytanic Acid
IUPAC: 3,7,11,15-tetramethylhexadecanoic acid

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 8.3
極性表面積: 37.3 Å²
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: 14
重原子数: 22
形式電荷: 0
複雑度: 273

実験および物理化学的性質

Physical DescriptionSolid

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

安全と法規制

GHS分類

GHS Classification · 5 件

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.