シクロヘキシリデン酢酸

2-Cyclohexylideneacetic acid

HCID 96206CAS 1552-91-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C=C1CCCCC1
InChIKey: UKYISVNNIPKTNG-UHFFFAOYSA-N
分子式: C8H12O2
平均分子量: 140.18 g/mol
単同位体質量: 140.08372962

名称と識別子

優先名称: 2-Cyclohexylideneacetic acid
IUPAC: 2-cyclohexylideneacetic acid
現地名: シクロヘキシリデン酢酸
英語名: CYCLOHEXYLIDENE ACETIC ACID
分子式: C8H12O2
分子量: 140.18

名称と別名

2-cyclohexylideneacetic acidRefChem:470950688-892-31552-91-6Cyclohexylideneacetic acidAcetic acid, cyclohexylidene-MFCD01815140Acetic acid, 2-cyclohexylidene-CYCLOHEXYLIDENE ACETIC ACID.DELTA.1,.alpha.-Cyclohexaneacetic acidNSC-59877Cyclohexylidene-acetic acid

名称をさらに表示

シクロヘキシリデン酢酸2-シクロヘキシリデン酢酸(シクロヘキサン-1-イリデン)酢酸Gabapentin 29Gabapentin Impurity 29

Cyclohexylideneacetic acid; NSC 598772-Cyclohexylideneaceticacid2-CyclohexylideneacetCyclohexylidenessigsaureKDW887E3XU2-cyclohexylidene-acetic acidCHEMBL323822SCHEMBL1308184

データベース識別子

CAS: 1552-91-6
PubChem CID: 96206
DTXSID: DTXSID50165855
ChEMBL: CHEMBL323822
UNII: KDW887E3XU
EC Number: 688-892-3
Nikkaji: J80.226C

物性

構造計算による物性

XLogP: 1.8
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: 1
重原子数: 10
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 91 °C · 91 °C
沸点: 105 · 105-106 °C(Press: 2 Torr)
比重(密度): 0.9272 g/cm3 · 0.9272 g/cm3(Temp: 25 °C)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Acetonitrile (Slightly), Chloroform (Slightly)
外見: Solid
酸解離定数(Pka): 4.25 · 4.25±0.41(Predicted)
色: White to Off-White

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): 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, P317, 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 3 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.