基本情報
- 標準SMILES
CCCCCCCCCCCCCCCc1cccc(O)c1- InChIKey
PTFIPECGHSYQNR-UHFFFAOYSA-N- 分子式
- C21H36O
- 平均分子量
- 304.5 g/mol
- 単同位体質量
- 304.27661577
概要
3-Pentadecylphenol is a member of phenols.
名称と識別子
- 優先名称
- Hydrogenated cardanol
- IUPAC
- 3-pentadecylphenol
- 現地名
- 3-ペンタデシルフェノール
- 英語名
- 3-Pentadecylphenol
- 分子式
- C21H36O
- 分子量
- 304.51
名称と別名
名称をさらに表示
データベース識別子
- CAS
501-24-6- PubChem CID
- 68146
- DTXSID
DTXSID9060108- ChEMBL
CHEMBL34689- ChEBI
CHEBI:174189- UNII
- J10ATZ45ZU
- EC Number
- 207-921-9
- Nikkaji
- J150.114C
物性
構造計算による物性
- XLogP
- 9.4
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 14
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 226
実験および物理化学的性質
物理化学的性質
- 融点
- 50 · 50-53 °C(lit.)
- 沸点
- 190 · 190-195 °C1 mm Hg(lit.)
- 比重(密度)
- 0.9096 · 0.9096 (rough estimate)
- 屈折率
- 1.496 · 1.4960 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 10.06 · 10.06±0.10(Predicted)
- 外見
- powder to lump
- 色
- White to Gray to Brown
- 主な用途
- 食品および飲料
- InChI
- InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
- InChIKey
- PTFIPECGHSYQNR-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=CC(CCCCCCCCCCCCCCC)=C1
- CAS データベース
- 501 · 501-24-6(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · Phenol, 3-pentadecyl- (501-24-6)
化学的性質
化学的特性slightly brown to pink-brown crystalline chunks
安全と法規制
GHS分類
GHS Classification
Warning
H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29071990
- risk_code
- 20/21/22-36/37/38
- 化審法
- (3)-511
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
応用分野
説明3-Pentadecylphenol (PDP) is an amphiphilic compound and belongs to a large group of phenolic lipids which is composed of an aromatic headgroup related to phenol or dihydroxybenzene connected to a hydrophobic hydrocarbon chain. PDP is derived from the shell of the cashew nut (Anacardium occidentale L.) which contains oil internationally named “cashew nut shell liquid” (CNSL). PDP can effectively function as an antiobesity agent by inhibiting the activity of α-glucosidase enzyme and finally can regulate body weight in the animal. PDP has also quite promising antioxidant activity. Researchers believe that this compound as an amphiphilic compound should be inserted into the biomembranes and be the antioxidant agent[1]. In particular, phenolic lipids comprise a large group of compounds of natural abundance, which are found in plants, fungi, and bacteria and have different biological functions, like antibacterial, fungicides, and cytotoxic activity[2].
使用3-Pentadecylphenol may be used as a reference standard for the analysis of 3-pentadecylphenol as a bioactive compound in Aplotaxis auriculata rhizome by gas chromatography-mass spectrometry (GC-MS). It has been reported to have been used as a reference standard for the determination of 3-pentadecylphenol in Sakhalin-Ainu as well as Ryukyu lacquerwares and in Japanese ancient lacquerwares excavated from Jomon period ruins by pyrolysis GC-MS.
一般的な説明3-Pentadecylphenol is classified under the amphiphilic phenolic lipids group of chemicals.
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