Phytanic Acid

HCID 26840CAS 14721-66-5

기본 정보

표준 SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChIKey: RLCKHJSFHOZMDR-UHFFFAOYSA-N
분자식: C20H40O2
평균 분자량: 312.5 g/mol
단동위원소 질량: 312.30283052

개요

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.

이름 및 식별자

우선 이름: Phytanic Acid
IUPAC: 3,7,11,15-tetramethylhexadecanoic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 8.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 14
무거운 원자 수: 22
형식 전하: 0
복잡도: 273

실험 및 물리화학적 성질

Physical DescriptionSolid

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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.