4-ブトキシ安息香酸

4-Butoxybenzoic acid

HCID 72971CAS 1498-96-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCOc1ccc(C(=O)O)cc1
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.0942943

名称と識別子

優先名称: 4-Butoxybenzoic acid
IUPAC: 4-butoxybenzoic acid
現地名: 4-ブトキシ安息香酸
英語名: 4-N-BUTOXYBENZOIC ACID
分子式: C11H14O3
分子量: 194.23

名称と別名

4-Butoxybenzoic acid1498-96-04-n-Butoxybenzoic acidp-Butoxybenzoic acidBenzoic acid, 4-butoxy-p-Butyloxybenzoic acidp-n-Butoxybenzoic acidBenzoic acid, p-butoxy-4-Butyloxybenzoic acidp-n-Butyloxybenzoic acidZS36TKQ5W4P-(BUTYLOXY)BENZOIC ACID

名称をさらに表示

4-ブトキシ安息香酸p-ブトキシ安息香酸4-(ブチルオキシ)安息香酸4-N-ブトキシ安息香酸4-n-ブトキシ安息香酸, 98%AKOS BBB/2584-butoxybenzoateTIMTEC-BB SBB000332RARECHEM AL BO 0489LABOTEST-BB LT00114430

4-(BUTYLOXY)BENZOIC ACIDEINECS 216-104-6NSC-60247AI3-12040P-(N-BUTOXY)BENZOIC ACIDDTXSID50164388NSC 60247RefChem:98232

データベース識別子

CAS: 1498-96-0
PubChem CID: 72971
DTXSID: DTXSID50164388
ChEMBL: CHEMBL1461767
UNII: ZS36TKQ5W4
EC Number: 216-104-6
Nikkaji: J150.374J

物性

構造計算による物性

XLogP: 3.6
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: 5
重原子数: 14
形式電荷: 0
複雑度: 171

物理化学的性質

融点: 147 · 147-150 °C (lit.)
沸点: 290.67 °C · 290.67°C (rough estimate)
比重(密度): 1.113 · 1.1130 (rough estimate)
屈折率: 1.536 · 1.5360 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（可溶）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.48 · 4.48±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: 1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(cc1)C(O)=O
CAS データベース: 1498 · 1498-96-0(CAS DataBase Reference)

化学的性質

化学的特性BEIGE TO LIGHT BROWN 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.