5,7-ジメチル-3,4-ジヒドロナフタレン-1(2H)-オン

3,4-dihydro-5,7-dimethylnaphthalen-1(2H)-one

HCID 83619CAS 13621-25-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C)c2c(c1)C(=O)CCC2
InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N
分子式: C12H14O
平均分子量: 174.24 g/mol
単同位体質量: 174.10446507

名称と識別子

優先名称: 3,4-dihydro-5,7-dimethylnaphthalen-1(2H)-one
IUPAC: 5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
現地名: 5,7-ジメチル-3,4-ジヒドロナフタレン-1(2H)-オン
英語名: 5,7-Dimethyl-1-tetralone
分子式: C12H14O
分子量: 174.24

名称と別名

13621-25-53,4-Dihydro-5,7-dimethylnaphthalen-1(2H)-one3,4-dihydro-5,7-dimethyl-1(2h)-naphthalenoneEINECS 237-104-2DTXSID50159734NSC 63113RefChem:486178DTXCID1082225237-104-25,7-Dimethyl-1-tetralone5,7-dimethyl-3,4-dihydronaphthalen-1(2h)-one5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

名称をさらに表示

5,7-ジメチル-1,2,3,4-テトラヒドロナフタレン-1-オン5,7-ジメチル-3,4-ジヒドロナフタレン-1(2H)-オン5,7-ジメチル-1-テトラロン5,7-ジメチル-3,4-ジヒドロ-1(2H)-ナフタレノン5,7-ジメチルテトラリン-1-オン3,4-ジヒドロ-5,7-ジメチル-1(2H)-ナフタレノン3,4-ジヒドロ-5,7-ジメチルナフタレン-1(2H)-オン7-diMethyl-4-dihydro-5AKOS BC-02915,7-Dimethyl-1-tetralone 97%

1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-oneMFCD00001694NSC-631135,7-Dimethyltetralin-1-one5,7-Dimethyl-3,4-dihydro-1(2H)-naphthalenoneNSC631135,7-dimethyltetralone

データベース識別子

CAS: 13621-25-5
PubChem CID: 83619
DTXSID: DTXSID50159734
UNII: C9MMT5Y6ZU
EC Number: 237-104-2
Nikkaji: J110.714C

物性

構造計算による物性

XLogP: 2.8
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: 13
形式電荷: 0
複雑度: 209

物理化学的性質

融点: 48 · 48-50 °C(lit.)
沸点: 98 · 98-100 °C0.2 mm Hg(lit.)
比重(密度): 0.954 · 0.9540 (rough estimate)
屈折率: 1.537 · 1.5370 (estimate)
闪点: 230 °F · >230 °F
外見: solid
InChI: 1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N
SMILES: Cc1cc(C)c2CCCC(=O)c2c1
CAS データベース: 13621 · 13621-25-5(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-(13621-25-5)

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 (100%): 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. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2914390090
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野

使用5,7-Dimethyl-1-tetralone was used in the synthesis of new coumarin derivatives. It was used in the synthesis of 5,7-dimethyl-1,2-naphthoquinones by microwave-assisted selenium dioxide oxidation reaction.