기본 정보
- 표준 SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O- InChIKey
QZZGJDVWLFXDLK-UHFFFAOYSA-N- 분자식
- C24H48O2
- 평균 분자량
- 368.6 g/mol
- 단동위원소 질량
- 368.36543077
이름 및 식별자
- 우선 이름
- Tetracosanoic Acid
- IUPAC
- tetracosanoic acid
- 현지명
- 테트라코산산
- 영어명
- Lignoceric acid
- 분자식
- C24H48O2
- 분자량
- 368.64
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
557-59-5- PubChem CID
- 11197
- DTXSID
DTXSID6021664- ChEMBL
CHEMBL1173620- ChEBI
CHEBI:28866- UNII
- RK3VCW5Y1L
- EC Number
- 209-180-7
- Nikkaji
- J11.350F
물성
구조 계산 물성
- XLogP
- 10.7
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 275
실험 및 물리화학적 성질
Physical Description
Solid; [Merck Index] White solid; [Sigma-Aldrich MSDS]
Solid
Ionization Efficiency
Positive
0.71
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
2685
2760
Collision Cross Section
199.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
216.86 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field];200.57 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
201.11 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
197.93 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
215.5 Ų [M+Na]+;199.9 Ų [M-H]-;200.9 Ų [M-H]-
물리화학적 성질
- 녹는점
- 80 · 80-82 °C
- 끓는 점
- 272 °C10 · 272 °C10 mm Hg(lit.)
- 밀도
- 0.879 · 0.8790
- 굴절률
- 100 · nD100 1.4287
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨, 가열), 에틸아세테이트(약간 용해됨)
- 산도 계수 (pKa)
- 4.78 · 4.78±0.10(Predicted)
- 물리적 상태
- 반짝이는 결정성 분말 또는 플레이크
- 색상
- 하얀색
- 생물학적 소스
- synthetic (organic)
- Merck
- 14 · 14,5488
- BRN
- 1728237 · 1728237
- Henry's Law Constant
- 5.4 · 5.4×10-2 mol/(m3Pa) at 25℃, Abraham (2003)
- InChI
- 1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
- InChIKey
- QZZGJDVWLFXDLK-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
- LogP
- 11.4 · 11.400 (est)
- EPA
- Tetracosanoic acid (557-59-5)
화학적 성질
white shiny crystalline powder or flakes
안전 및 규제
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];H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.;Reported as not meeting GHS hazard criteria per 1 of 40 reports by companies.;There are 2 notifications provided by 39 of 40 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
규제 정보
안전 데이터
- wgk
- -
- tsca
- TSCA listed
- HS 번호
- 29159000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- 기존화학 물질
- KE-33317
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
EPA Safer Chemical Functional Use Classes -> Surfactants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
응용 분야
개요Lignoceric acid is a 24-carbon saturated (24:0) fatty acid. In mammals, it is synthesized during brain development and is found in cerebrosides. The deficient peroxisomal oxidation of very-long-chain fatty acids, including lignoceric acid, contributes to certain syndromes, including Zellweger cerebro-hepato-renal syndrome and X chromosome-linked adrenoleukodystrophy. Lignoceric acid is also a by-product of lignin production.
용도Tetracosanoic Acid is a chemical component of a dried mushroom powder exhibiting antioxidant properties. It is a long chain fatty acid present in peanut oil.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A C24 straight-chain saturated fatty acid.
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