4-(ヘキシルオキシ)安息香酸

4-(Hexyloxy)benzoic acid

HCID 70834CAS 1142-39-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCCOc1ccc(C(=O)O)cc1
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
分子式: C13H18O3
平均分子量: 222.28 g/mol
単同位体質量: 222.12559443

名称と識別子

優先名称: 4-(Hexyloxy)benzoic acid
IUPAC: 4-hexoxybenzoic acid
現地名: 4-(ヘキシルオキシ)安息香酸
英語名: 4-Hexyloxybenzoic acid
分子式: C13H18O3
分子量: 222.28

名称と別名

4-(Hexyloxy)benzoic acid1142-39-84-Hexyloxybenzoic acidBenzoic acid, 4-(hexyloxy)-Benzoic acid, p-(hexyloxy)-p-(Hexyloxy)benzoic acidP8J3U7WL78NSC-28663DTXSID2061563RefChem:857949DTXCID9033345214-534-9

名称をさらに表示

4-(ヘキシルオキシ)安息香酸p-ヘキシルオキシ安息香酸4-ヘキシルオキシ安息香酸p-(ヘキシルオキシ)安息香酸4-n-ヘキシルオキシ安息香酸P‐ヘキシルオキシ安息香酸4-n-ヘキシルオキシ安息香酸, 98%AKOS BBB/256RARECHEM AL BE 0256TIMTEC-BB SBB0081594-Hexyloxybenzoic acOTAVA-BB BB71195725004-(hexyloxy)-benzoicacip-(n-Hexoxy)benzoicacid

4-n-Hexyloxybenzoic acid4-hexoxybenzoic acidp-Hexoylbenzoic acidp-n-Hexyloxybenzoic acidMFCD00013991p-Hexyloxybenzoic acid4-(Hexyloxy)benzoicacidEINECS 214-534-9

データベース識別子

CAS: 1142-39-8
PubChem CID: 70834
DTXSID: DTXSID2061563
ChEMBL: CHEMBL1555953
UNII: P8J3U7WL78
EC Number: 214-534-9
Nikkaji: J26.908E

物性

構造計算による物性

XLogP: 3.9
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 7
重原子数: 16
形式電荷: 0
複雑度: 195

物理化学的性質

融点: 105 · 105-153 °C(lit.)
沸点: 323.46 °C · 323.46°C (rough estimate)
比重(密度): 1.085 · 1.0850 (rough estimate)
屈折率: 1.494 · 1.4940 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: almost transparency in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.49 · 4.49±0.10(Predicted)
色: White to Almost white
BRN: 2210618 · 2210618
InChI: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCCCCCC)C=C1
CAS データベース: 1142 · 1142-39-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-(Hexyloxy)benzoic acid(1142-39-8)
EPAの化学物質情報: 4 · Benzoic acid, 4-(hexyloxy)- (1142-39-8)

化学的性質

化学的特性white crystalline powder

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 (50%): 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 2 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.