7-メチル-1,4-ジオキサスピロ[4.5]デカン-8-オン

7-Methyl-1,4-dioxaspiro[4.5]decan-8-one

HCID 270628

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 702-69-2
標準SMILES: CC1CC2(CCC1=O)OCCO2
InChIKey: AFCOTJOAYFEMMV-UHFFFAOYSA-N
分子式: C9H14O3
平均分子量: 170.21 g/mol
単同位体質量: 170.0942943

名称と識別子

優先名称: 7-Methyl-1,4-dioxaspiro[4.5]decan-8-one
IUPAC: 7-methyl-1,4-dioxaspiro[4.5]decan-8-one
現地名: 7-メチル-1,4-ジオキサスピロ[4.5]デカン-8-オン
英語名: 7-METHYL-1,4-DIOXA-SPIRO[4.5]DECAN-8-ONE
分子式: C9H14O3
分子量: 170.21

名称と別名

7-methyl-1,4-dioxaspiro[4.5]decan-8-oneDTXSID702970217-Methyl-1,4-dioxaspiro(4.5)decan-8-oneRefChem:546758DTXCID10248158857-891-1702-69-27-methyl-1,4-dioxa-spiro[4.5]decan-8-oneMFCD131899571,4-Dioxaspiro[4.5]decan-8-one, 7-methyl-NSC113128SCHEMBL1187321

名称をさらに表示

7-メチル-1,4-ジオキサスピロ[4.5]デカン-8-オン112530NSC 1131284,4-(Ethylenedioxy)-2-methylcyclohexanone)-4,4-Ethylenedioxy-2-methylcyclohexanone5,5-Ethylenedioxy-1-methylcyclohexan-2-one

CS-B1179AKOS015999869NSC-113128AB69465DS-17949SY0334714,4-ethylenedioxy-2-methyl-1-cyclohexanoneDB-333780

データベース識別子

CAS: 702-69-2
PubChem CID: 270628
DTXSID: DTXSID70297021
EC Number: 857-891-1
Nikkaji: J1.295.108F

物性

構造計算による物性

XLogP: 0.4
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 194

物理化学的性質

沸点: 98 · 98-100℃ (4 Torr)
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C9H14O3/c1-7-6-9(3-2-8(7)10)11-4-5-12-9/h7H,2-6H2,1H3
InChIKey: AFCOTJOAYFEMMV-UHFFFAOYSA-N
SMILES: O1C2(CCC(=O)C(C)C2)OCC1

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.