3,3,5,5-テトラメチル-1-シクロヘキサノン

3,3,5,5-Tetramethylcyclohexanone

HCID 84399CAS 14376-79-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CC(=O)CC(C)(C)C1
InChIKey: OQJMHUOCLRCSED-UHFFFAOYSA-N
分子式: C10H18O
平均分子量: 154.25 g/mol
単同位体質量: 154.13576519

名称と識別子

優先名称: 3,3,5,5-Tetramethylcyclohexanone
IUPAC: 3,3,5,5-tetramethylcyclohexan-1-one
現地名: 3,3,5,5-テトラメチル-1-シクロヘキサノン
英語名: 3,3,5,5-TETRAMETHYLCYCLOHEXANONE
分子式: C10H18O
分子量: 154.25

名称と別名

3,3,5,5-Tetramethylcyclohexanone14376-79-5Cyclohexanone, 3,3,5,5-tetramethyl-EINECS 238-350-3DTXSID20162538NSC 91511RefChem:90750DTXCID1085029238-350-3InChI=1/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4HOQJMHUOCLRCSED-UHFFFAOYSA-N3,3,5,5-tetramethylcyclohexan-1-one

名称をさらに表示

3,3,5,5-テトラメチルシクロヘキサノン3,3,5,5-テトラメチル-1-シクロヘキサノン3,3,5,5‐テトラメチルシクロヘキサノン3,3,5,5-テトラメチルシクロヘキサン-1-オン3,3,5,5-Tetramethyl-1-cyclohexanone3,3,5,5-tetramethylcyclohexylone3,3,5,5-TetraMethylcyclohexanone 98%3,3,5,5-Tetramethylcyclohexanone,98%

MFCD000016403,3,5,5-Tetramethyl cyclohexanone3,3,5,5-tetramethyl-cyclohexanoneNSC91511NSC 91511;Cyclohexanone,3,3,5,5-tetramethyl-SCHEMBL638075SCHEMBL8051733

データベース識別子

CAS: 14376-79-5
PubChem CID: 84399
DTXSID: DTXSID20162538
EC Number: 238-350-3
Nikkaji: J142.889F

物性

構造計算による物性

XLogP: 2.6
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 11 · 11-12 °C
沸点: 200 · 200-203 °C
比重(密度): 0.881 g/mL · 0.881 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.451(lit.)
闪点: 164 °F · 164 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
色: 無色透明～微黄色透明
BRN: 1237421 · 1237421
InChI: 1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3
InChIKey: OQJMHUOCLRCSED-UHFFFAOYSA-N
SMILES: CC1(C)CC(=O)CC(C)(C)C1
CAS データベース: 14376 · 14376-79-5(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to slightly yellow liquid

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

安全データ

wgk: 3
hs_code: 29142990
消防法: 危-4-3-III
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

調製方法 · 1 件

純化方法Purify the ketone first through a 24inch column packed with Raschig rings, then a 40cm Vigreux column (p 11) under reduced pressure (b 69-69.3o/7mm, see above). The oxime has m 144-145o (from 60% EtOH), and the semicarbazone has m 196-197o, 197-198o (214.5o, 217-218o) [Karasch & Tawney J Am Chem Soc 63 2308 1941, UV: Sandris & Ourisson Bull Soc Chim Fr 958 1956]. [Beilstein 7 III 163, 7 IV 89.]