Phytanic Acid

Phytanoic Acid · C01607 · Phytanate · Phytanic acid · METHYLATED PHYTANIC ACID · Phytanic acid (Standard) · 3,7,1,15-tetramethyldecahexalkaneacid · 3,7,11,15-TETRAMETHYLHEXADECANOIC ACID

https://huagongshe.com/ko/chemical/26840

식별자 및 물리적 특성

CAS No.	14721-66-5
분자식	C20H40O2
평균 분자량	312.5 g/mol
단동위원소 질량	312.30283052 g/mol
SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChIKey	RLCKHJSFHOZMDR-UHFFFAOYSA-N
PubChem CID	26840
ChEMBL	CHEMBL1215869
ChEBI	CHEBI:16285
EC No.	630-841-4
DTXSID	DTXSID80864526

화학 및 물리적 성질

XLogP	8.3
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	14
무거운 원자 수	22
형식 전하	0
복잡도	273
Physical Description	Solid
Collision Cross Section	183.17 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]
녹는점	-65°C
끓는 점	391.36°C (estimate)
밀도	0.8888 (rough estimate)
굴절률	1.4461 (estimate)
저장 조건	2-8°C
용해도	0.15 M Tris-HCl pH 8.5: >1 mg/ml (from Oleic Acid)DMF: >100 mg/ml (from Oleic Acid)DMSO: >100 mg/ml (from Oleic Acid)Ethanol: >100 mg/ml (from Oleic Acid)PBS pH 7.2: <100 μg/ml (from Oleic Acid)
pKa(산도 계수)	4.79±0.10(Predicted)
물리적 상태	액체
색상	Colorless to light yellow
생물학적 소스	synthetic (organic)
InChI	1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
InChIKey	RLCKHJSFHOZMDR-UHFFFAOYSA-N
SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.WarningH315 (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.
Hazard Classes and Categories	Skin Irrit. 2 (97.5%)
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
수질 위해 등급(WGK)	3
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	10 - Combustible liquids

용도

개요

Phytanic acid is a saturated 20-carbon branched-chain fatty acid which can only be derived from dietary sources. In cases of peroxisomal disorders, elevated levels of phytanic acid have been observed, and this is linked to diseases such as infantile phytanic acid storage disease and Refsum’s disease.

용도

Phytanoic Acid was useful for studying lipid metabolism in porcine oocytes.