CAS 56973-87-6 1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one (HCID 6453423)

部分構造検索類似構造を探す

基本情報

CAS: 56973-87-6
標準SMILES: C=CCCC(=O)C1CCCC(C)(C)C1
InChIKey: OHYNEUHOSWPWLZ-UHFFFAOYSA-N
分子式: C13H22O
平均分子量: 194.31 g/mol
単同位体質量: 194.16706532

概要

structure in first source

名称と識別子

優先名称: 1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one
IUPAC: 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
現地名: 1-(3,3-ジメチルシクロヘキシル)-4-ペンテン-1-オン
英語名: 4-Penten-1-one,1-(3,3-dimethylcyclohexyl)-
分子式: C13H22O
分子量: 194.31

名称と別名

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one56973-87-64-Penten-1-one, 1-(3,3-dimethylcyclohexyl)-DTXSID2052231RefChem:422741DTXCID70308021-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one422-330-8EC 422-330-8SCHEMBL112213SCHEMBL279888693,3-dimethyl-1-(4-pentenoyl) cyclohexane

名称をさらに表示

1-(3,3-ジメチルシクロヘキシル)ペンタ-4-エン-1-オン1-(3,3-ジメチルシクロヘキシル)-4-ペンテン-1-オン1-(3,3-Dimethylcyclohexyl)-4-penten-1-one4-Penten-1-one,1-(3,3-dimethylcyclohexyl)-

NS000054891-(4-PENTENOYL)-3,3-DIMETHYL CYCLOHEXANE

データベース識別子

CAS: 56973-87-6
PubChem CID: 6453423
DTXSID: DTXSID2052231
EC Number: 422-330-8、687-590-9
Nikkaji: J2.583.383J

物性

構造計算による物性

XLogP: 3.7
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: 4
重原子数: 14
形式電荷: 0
複雑度: 215

実験および物理化学的性質

FragrancesFragrance Ingredient (1-(3,3-Dimethylcyclohexyl)pent-4-en-1-one) -> IFRA transparency List

物理化学的性質

沸点: 266 ℃ · 266℃
比重(密度): 0.88 · 0.880
闪点: 105 ℃ · 105℃
臭い (Odor): 100 %で。グリーンガルバナム · 100.00%で。グリーンガルバナムフルーティーパイナップルハーブバルサミコモミ針
においのタイプ: 緑
化粧品成分の機能: 香料
LogP: 3.908 · 3.908 (est)
EPAの化学物質情報: 4 · 4-Penten-1-one, 1-(3,3-dimethylcyclohexyl)- (56973-87-6)

安全と法規制

GHS分類

GHS Classification · 6 件

H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 262 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

危険有害性情報

Regulatory Information · 3 件

Chemical: 4-Penten-1-one, 1-(3,3-dimethylcyclohexyl)-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 08-05-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/9201

Hazard Classes and Categories · 4 件

Aquatic Chronic 2 (100%)

Skin Irrit. 2 (69.4%)

Hazardous to the aquatic environment (chronic) - category 2

Aquatic Chronic 2

安全データ

tsca: TSCA listed
risk_code: 51/53
hazard_code: N
safety_code: 61

化学と産業

用途と製造

Use ClassificationFragrance Ingredients

General Manufacturing Information4-Penten-1-one, 1-(3,3-dimethylcyclohexyl)-: ACTIVE

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