8-フェニルオクタン酸

8-Phenyloctanoic acid

HCID 520273CAS 26547-51-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCCCCCCc1ccccc1
InChIKey: VZECIAZMSHBQOC-UHFFFAOYSA-N
分子式: C14H20O2
平均分子量: 220.31 g/mol
単同位体質量: 220.14632988

名称と識別子

優先名称: 8-Phenyloctanoic acid
IUPAC: 8-phenyloctanoic acid
現地名: 8-フェニルオクタン酸
英語名: 8-PHENYLOCTANOIC ACID
分子式: C14H20O2
分子量: 220.31

名称と別名

8-Phenyloctanoic acid26547-51-3DTXSID30334300RefChem:107337DTXCID00285390670-943-6VZECIAZMSHBQOC-UHFFFAOYSA-NBenzeneoctanoic acidMFCD00037802omega-PHENYL OCTANOIC ACID8-phenyl octanoic acid8-phenyl-octanoic acid

名称をさらに表示

8-phenyloctanoate

8-Phenyloctanoicacid,97%8-Phenyloctanoic acid 95%+SCHEMBL1008045SCHEMBL9129063RARECHEM AH CK 0157AKOS015840678AS-57321SY032391

データベース識別子

CAS: 26547-51-3
PubChem CID: 520273
DTXSID: DTXSID30334300
EC Number: 670-943-6
Nikkaji: J401.123F

物性

構造計算による物性

XLogP: 4.1
極性表面積: 37.3 Å²
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: 8
重原子数: 16
形式電荷: 0
複雑度: 183

物理化学的性質

融点: 27 °C · 27 °C
沸点: 150 °C · 150 °C
比重(密度): 1.02 · 1.020±0.06 g/cm3(Predicted)
屈折率: 1.502 · 1.5020
闪点: 150 · 150-152°C/0.1mm
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
水溶解度: 水に不溶。
BRN: 2050336 · 2050336
CAS データベース: 26547 · 26547-51-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (16.7%): 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 6 reports by companies from 3 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野 · 1 件

使用8-Phenyloctanoic acid is an n- phenylalkanoic acids which is an intermediate that support bacterial growth. Pseudomonas p utida disrupted in the gene that encodes the 3-ketoacyl-CoA thiolase (fadA), was cultured in a chemically defined medium containing 8-Phenyloctanoic acid as aromatic fatty acids.