Phytanic Acid
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기본 정보
- CAS
14721-66-5- 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
- 영어명
- Phytanic acid
- 분자식
- C20H40O2
- 분자량
- 312.53
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
C01607PhytanateMETHYLATED PHYTANIC ACIDPhytanic acid (Standard)3,7,1,15-tetramethyldecahexalkaneacidPhytanic acid >=96%, mixture of isomers
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 물성보충 중
- XLogP
- 8.3
- 극성 표면적
- 37.3 Ų
- 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 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- -65 °C · -65°C
- 끓는 점
- 391.36 °C · 391.36°C (estimate)
- 밀도
- 0.8888 · 0.8888 (rough estimate)
- 굴절률
- 1.4461 · 1.4461 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 0.15 M · 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)
- 산도 계수 (pKa)
- 4.79 · 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)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)
독성 정보
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Tissue LocationsFibroblasts
Cellular LocationsCytoplasm
Metabolite PathwaysOxidation of Branched Chain Fatty Acids
용도 및 제조
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
응용 분야
개요Phytanic 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.
용도Phytanoic Acid was useful for studying lipid metabolism in porcine oocytes.
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