4-(1-ナフチル)-4-オキソブタン酸

4-(1-Naphthyl)-4-oxobutanoic acid

HCID 277786CAS 4653-13-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCC(=O)c1cccc2ccccc12
InChIKey: YNEXYDHOGAIPHO-UHFFFAOYSA-N
分子式: C14H12O3
平均分子量: 228.24 g/mol
単同位体質量: 228.07864424

名称と識別子

優先名称: 4-(1-Naphthyl)-4-oxobutanoic acid
IUPAC: 4-naphthalen-1-yl-4-oxobutanoic acid
現地名: 4-(1-ナフチル)-4-オキソブタン酸
英語名: 4-NAPHTHALEN-1-YL-4-OXO-BUTYRIC ACID
分子式: C14H12O3
分子量: 228.24

名称と別名

4-(naphthalen-1-yl)-4-oxobutanoic acid4-(1-Naphthyl)-4-oxobutanoic acidDTXSID10298890RefChem:510392DTXCID40250027672-338-24653-13-84-Naphthalen-1-yl-4-oxo-butyric acid4-naphthalen-1-yl-4-oxobutanoic acidgamma-Oxo-1-naphthalenebutanoic AcidMFCD000865993-(1-naphthoyl)propionic acid

名称をさらに表示

4-(1-ナフチル)-4-オキソブタン酸4-(ナフタレン-1-イル)-4-オキソブタン酸4-オキソ-4-(1-ナフチル)酪酸NSC 408067.CHEMBRDG-BB 51018243-(1-Naphthoyl)-propionic Acid4-(1-NAPHTHYL)-4-OXOBUTYRIC ACIDγ-Oxo-1-naphthalenebutanoic Acidbeta-(1-Naphthoyl)propionic acidγ-Oxo-1-naphthalenebutanoic acid4-keto-4-(1-naphthyl)butyric acid

4-naphthyl-4-oxobutanoic acidQ5MNSC4080674-(1-naphthyl)-4-oxo-butanoic acid1-(3-CARBOXYPROPIONYL)NAPHTHALENEOprea1_410006CBDivE_0048313(1-naphthoyl)propionic acid

データベース識別子

CAS: 4653-13-8
PubChem CID: 277786
DTXSID: DTXSID10298890
ChEMBL: CHEMBL1530549
EC Number: 672-338-2
Nikkaji: J1.963.500G

物性

構造計算による物性

XLogP: 2.3
極性表面積: 54.4 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: 4
重原子数: 17
形式電荷: 0
複雑度: 298

物理化学的性質

融点: 175 ℃ · 175℃
沸点: 164 · 164-166 °C(Press: 0.5 Torr)
比重(密度): 1.249 · 1.249±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.53 · 4.53±0.17(Predicted)
CAS データベース: 4653 · 4653-13-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 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.