1-［（2-tert-ブチルシクロヘキサン-1-イル）オキシ］ブタン-2-オール

2-tert-Butylcyclohexyloxybutanol

HCID 164422CAS 139504-68-0

基本情報

標準SMILES: CCC(O)COC1CCCCC1C(C)(C)C
InChIKey: GQBVHGLNSHPKPG-UHFFFAOYSA-N
分子式: C14H28O2
平均分子量: 228.37 g/mol
単同位体質量: 228.20893014

概要

See also: 1-((2-Tert-butyl)cyclohexyloxy)-2-butanol (annotation moved to); 1-(2-tert-Butyl cyclohexyloxy)-2-butanol (annotation moved to) ... View More ...

名称と識別子

優先名称: 2-tert-Butylcyclohexyloxybutanol
IUPAC: 1-(2-tert-butylcyclohexyl)oxybutan-2-ol
現地名: 1-［（2-tert-ブチルシクロヘキサン-1-イル）オキシ］ブタン-2-オール
英語名: 1-[[2-(1,1-Dimethylethyl)cyclohexyl]oxy]-2-butanol
分子式: C14H28O2
分子量: 228.37

名称と別名

2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]-2-t-Butylcyclohexyloxy-2-butanol2-tert-butylcyclohexyloxybutanol1-(2-tert-butylcyclohexyloxy)-2-butanol1DR20642YH2-t-butylcyclohexyloxybutanol1-[(2-tert-butylcyclohexyl)oxy]butan-2-olDTXSID008698962-Butanol, 1-((2-(1,1-dimethylethyl)cyclohexyl)oxy)-1-((2-tert-Butylcyclohexyl)oxy)butan-2-olEC 412-300-2RefChem:483682

名称をさらに表示

1-［（2-tert-ブチルシクロヘキサン-1-イル）オキシ］ブタン-2-オールamber butanol1-(2-tert-Butyl cyclohexyloxy)-2-butanol1-(2- tert- butylcyclohexyl)oxybutan-2-ol1-[[2-(1,1-Dimethylethyl)cyclohexyl]oxy]-2-butanol

DTXCID008177912-T-BUTYLCYCLOHEXYLOXYBUTANOL [INCI]2-Butanol, 1-2-(1,1-dimethylethyl)cyclohexyloxy-412-300-2Amber core139504-68-01-(2-tert-butylcyclohexyl)oxybutan-2-olSCHEMBL118256

データベース識別子

CAS: 139504-68-0
PubChem CID: 164422
DTXSID: DTXSID00869896
ChEMBL: CHEMBL3733013
UNII: 1DR20642YH
EC Number: 412-300-2
Nikkaji: J1.049.710H

物性

構造計算による物性

XLogP: 3.8
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 16
形式電荷: 0
複雑度: 195

実験および物理化学的性質

FragrancesFragrance Ingredient (1-(2-tert.-Butyl cyclohexyloxy)-2-butanol) -> IFRA transparency List

Physical DescriptionLiquid

物理化学的性質

沸点: 272.1 · 272.1±8.0 °C(Predicted)
比重(密度): 0.92 · 0.92±0.1 g/cm3(Predicted)
蒸気圧: 6.19 Pa · 6.19Pa at 25℃
酸解離定数(Pka): 14.46 · 14.46±0.20(Predicted)
臭い (Odor): 100 %で。ウッディ · 100.00%で。ウッディアンバーアンブレット
においのタイプ: アンバー
水溶解度: 45.7 mg/L · 45.7mg/L at 20℃
化粧品成分の機能: 香料香料
LogP: 3.81 at · 3.81 at 25℃
EPAの化学物質情報: 2 · 2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]- (139504-68-0)

化学的性質 · 1 件

化学的特性1-[[2-(1,1-Dimethylethyl)cyclohexyl]oxy]-2-butanol is a clear liquid with a typical woody amber odor. It is used as a woody fixative in many different perfume types with a wide range of applications. The material is prepared by reaction of 2-tert-butylcyclohexanol with sodium hydride and 1,2-epoxybutane.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (80.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 1651 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

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

REACH registered substance: 1-[(2-tert-butylcyclohexyl)oxy]butan-2-ol (EC: 412-300-2)

2-Butanol, 1-2-(1,1-dimethylethyl)cyclohexyloxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (80.7%)

安全データ

tsca: TSCA listed
risk_code: 51/53
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: N
safety_code: 61

化学と産業

用途と製造

U.S. Production2023: 8,500,000 - <10,000,000 lb

Consumer UsesFragrance

Industry UsesFragrance

IFRA Fragrance Standards · 6 件

1-(2-tert.-Butyl cyclohexyloxy)-2-butanol

1-(2-tert.-Butyl cyclohexyloxy)-2-butanol; 1-(2-tert-Butylcyclohexyl)oxybutan-2-ol; 1-[(2-tert-Butylcyclohexyl)oxy]butan-2-ol; 1-(2-t.-Butyl cyclohexyloxy)-2-butanol; 1-(2-t-Butylcyclohexyl)oxybutan-2-ol; 1-[(2-t-Butylcyclohexyl)oxy]butan-2-ol; Amber Core (commercial name); Coramber (commercial name)

IFRA_STD_222.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Use ClassificationFragrance Ingredients

General Manufacturing Information · 2 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

2-Butanol, 1-[[2-(1,1-dimethylethyl)cyclohexyl]oxy]-: ACTIVE