基本情報
- CAS
2433-96-7- 標準SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)O- InChIKey
XEZVDURJDFGERA-UHFFFAOYSA-N- 分子式
- C23H46O2
- 平均分子量
- 354.6 g/mol
- 単同位体質量
- 354.34978071
名称と識別子
- 優先名称
- Tricosanoic Acid
- IUPAC
- tricosanoic acid
- 現地名
- トリコサン酸
- 英語名
- Tricosanoic acid
- 分子式
- C23H46O2
- 分子量
- 354.61
名称と別名
TRICOSANOIC ACID2433-96-7n-Tricosanoic acidMUC9A0MS6VDTXSID40179067CHEBI:42394RefChem:899281DTXCID70101558219-419-7Tricosylic acidTRICOSANOICACIDMFCD00002808
名称をさらに表示
トリコサン酸トリコサン-1-酸トリコサン酸標準品トリコサン酸, 1-TricosansαurericosanoicaciTricosanoic actricosanic acid1-TricosansαureTricosanoic AciC23:0 FATTY ACID
n-TricosanoateUNII-MUC9A0MS6V22FAEINECS 219-419-7FA 23:0SCHEMBL250860F23LMFA01010023
データベース識別子
- CAS
2433-96-7- PubChem CID
- 17085
- DTXSID
DTXSID40179067- ChEMBL
CHEMBL1173462- ChEBI
CHEBI:42394- UNII
- MUC9A0MS6V
- EC Number
- 219-419-7
- Nikkaji
- J97.994E
物性
構造計算による物性
- XLogP
- 10.2
- 極性表面積
- 37.3 Ų
- 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
- 21
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 263
実験および物理化学的性質
Melting Point77.0 - 79.0 °C
Physical Description
Solid; [Sigma-Aldrich MSDS]
Solid
Kovats Retention Index2668.1
Collision Cross Section
196.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]
196.7 Ų [M-H]-；205.4 Ų [M+Na]+
物理化学的性質
- 融点
- 77 · 77-79 °C(lit.)
- 沸点
- 421.66 °C · 421.66°C (rough estimate)
- 比重(密度)
- 0.8917 · 0.8917 (rough estimate)
- 屈折率
- 1.461 · 1.4610 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- クロロホルム（わずかに）、ヘキサン（わずかに加熱）
- 外見
- 個体
- 酸解離定数(Pka)
- 4.78 · 4.78±0.10(Predicted)
- 色
- ホワイトからオフホワイト
- 由来生物
- synthetic (organic)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.
危険有害性情報
Regulatory InformationTricosanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
法規制情報
Regulatory InformationTricosanoic acid: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- hs_code
- 2915.39.9000
化学と産業
薬理情報
Cellular LocationsExtracellular；Membrane
応用分野
使用Tricosanoic acid is a purified product is used in medical research and as reference standard for gas chromatography.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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