CAS 83883-25-4 4-(6-Hydroxyhexyloxy)benzoic acid (HCID 3628413)

基本情報

CAS: 83883-25-4
標準SMILES: O=C(O)c1ccc(OCCCCCCO)cc1
InChIKey: VVYHWYFUTOHXRH-UHFFFAOYSA-N
分子式: C13H18O4
平均分子量: 238.28 g/mol
単同位体質量: 238.12050906

名称と識別子

優先名称: 4-(6-Hydroxyhexyloxy)benzoic acid
IUPAC: 4-(6-hydroxyhexoxy)benzoic acid
現地名: 4-(6-ヒドロキシヘキシルオキシ)安息香酸
英語名: 4-(6-Hydroxyhexyloxy)benzoic acid
分子式: C13H18O4
分子量: 238.28

名称と別名

4-((6-Hydroxyhexyl)oxy)benzoic acid4-(6-HYDROXYHEXYLOXY)BENZOIC ACID4-[(6-Hydroxyhexyl)oxy]benzoic acidRefChem:514869617-498-683883-25-44-(6-hydroxyhexoxy)benzoic AcidMFCD009716244-(6-Hydroxy-hexyloxy)-benzoic acid4-((6-Hydroxyhexyl)oxy)benzoicacidSCHEMBL223467SCHEMBL5981149

名称をさらに表示

4-(6-ヒドロキシヘキシルオキシ)安息香酸p-[(6-Hydroxyhexyl)oxy]benzoic acid4-(6-Hydroxyhex-1-yloxy)benzoic acidBenzoic acid, 4-[(6-hydroxyhexyl)oxy]-

DTXSID203944584'-(6-Hydroxyhexyloxy)benzoic acid4-(6-hydroxyhexyloxy)-benzoic acid4[(6-hydroxyhexyl)oxy]benzoic acid4-(6- hydroxyhexyloxy)-benzoic acidAKOS0160032784-((6-hydroxyhexyl);oxy);benzoic acidAS-62251

データベース識別子

CAS: 83883-25-4
PubChem CID: 3628413
DTXSID: DTXSID20394458
EC Number: 617-498-6
Nikkaji: J921.421F

物性

構造計算による物性

XLogP: 3.1
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 8
重原子数: 17
形式電荷: 0
複雑度: 209

物理化学的性質

融点: 139 · 139-140℃
沸点: 418.3 · 418.3±25.0 °C(Predicted)
比重(密度): 1.156 · 1.156
貯蔵温度: 2 · 2-8°C
外見: powder to crystaline
酸解離定数(Pka): 4.48 · 4.48±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C13H18O4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,1-4,9-10H2,(H,15,16)
InChIKey: VVYHWYFUTOHXRH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCCCCCCO)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.