2-メチル-4-(2,2,3-トリメチル-3-シクロペンテン-1-イル)-2-ブテン-1-オール

2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-

HCID 119897

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 28219-60-5
標準SMILES: CC(=CCC1CC=C(C)C1(C)C)CO
InChIKey: MTVBNJVZZAQKRV-UHFFFAOYSA-N
分子式: C13H22O
平均分子量: 194.31 g/mol
単同位体質量: 194.16706532

名称と識別子

優先名称: 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
IUPAC: 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol
現地名: 2-メチル-4-(2,2,3-トリメチル-3-シクロペンテン-1-イル)-2-ブテン-1-オール
英語名: Sandalmysore Core
分子式: C13H22O
分子量: 194.31

名称と別名

2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-DTXSID40865418EINECS 248-907-22-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)but-2-en-1-olRefChem:85945DTXCID90813828248-907-228219-60-52-METHYL-4-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)BUT-2-EN-1-OLsandal butenolSCHEMBL232038

名称をさらに表示

2-メチル-4-(2,2,3-トリメチル-3-シクロペンテニル)-2-ブテン-1-オール2-メチル-4-(2,2,3-トリメチル-3-シクロペンテン-1-イル)-2-ブテン-1-オールSantaliffMadrolSANDELICESantamanolSANDALMYSORE COREWhite Lehman Sandalwood2-Methyl-4-(2,2,3-trimethyl-3-cyclopentenyl)-2-butene-1-ol2-Methyl-4-(2,2,3-trimethyl-cyclopent-3-enyl)-but-2-en-1-ol

DB-240345NS00100383

データベース識別子

CAS: 28219-60-5
PubChem CID: 119897
DTXSID: DTXSID40865418
EC Number: 248-907-2

物性

構造計算による物性

XLogP: 3.1
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 258

実験および物理化学的性質

FragrancesFragrance Ingredient (2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol) -> IFRA transparency List

物理化学的性質

沸点: 269.5 · 269.5±9.0 °C(Predicted)
比重(密度): 0.897 · 0.897±0.06 g/cm3(Predicted)
蒸気圧: 0.003 Pa · 0.003Pa at 25℃
酸解離定数(Pka): 14.72 · 14.72±0.10(Predicted)
臭い (Odor): 100 %で。サンダルウッド · 100.00%で。サンダルウッドクリーミーウッディーミルキーワックス状グリージームスク
においのタイプ: 木質の
水溶解度: 16.29 mg/L · 16.29mg/L
化粧品成分の機能: 香料
LogP: 4.65 · 4.65
EPAの化学物質情報: 2 · 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (28219-60-5)

化学的性質 · 1 件

化学的特性Sandalmysore Core is not found in nature. It is a clear, colorless liquid, d20 20 0.919–0.929, n20 D 1.483–1.493, with a powerful sandalwood odor. It is prepared by condensation of α-campholenaldehyde with propionaldehyde and reduction of the aldehyde group. It is used in perfume compositions for soaps and household products.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.8% (31 of 1676) of reports.

Warning

H315 (16.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1676 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-

Status: Active Update: 28-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19190

2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment

Hazard Classes and CategoriesSkin Irrit. 2 (16.2%)

安全データ

tsca: TSCA listed
化審法: 新規公示化学物質（2011年3月31日以前届出）

化学と産業

用途と製造

Household ProductsInformation on 4 consumer products that contain 2-Methyl-4-(2,2,3-Trimethyl-3-Cyclopentenyl)-2-Buten-1-Ol in the following categories is provided:

Use ClassificationFragrance Ingredients

General Manufacturing Information2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-: ACTIVE

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