4-tert-Butylcyclohexanol (HCID 7391)

概要

a TRPV1 channel antagonist for treating sensitive skin; structure in first source

名称と識別子

優先名称: 4-tert-Butylcyclohexanol
IUPAC: 4-tert-butylcyclohexan-1-ol
現地名: 4-tert-ブチルシクロヘキサノール (cis-, trans-混合物)
英語名: 4-tert-Butylcyclohexanol
分子式: C10H20O
分子量: 156.27

名称と別名

4-tert-Butylcyclohexanol98-52-2Cyclohexanol, 4-(1,1-dimethylethyl)-PadarylCYCLOHEXANOL, 4-tert-BUTYL-DTXSID5026623DTXCID606623K0H1405S9CNSC-404197PATCHONERefChem:100517202-676-4

名称をさらに表示

4-tert-ブチルシクロヘキサノール (cis-, trans-混合物)4-tert-ブチル-1-シクロヘキサノール4-tert-ブチルシクロヘキサン-1-オール4-(tert-ブチル)シクロヘキサノール4-tert-ブチルシクロヘキサノールシクロデカノルシクロデカノ-ルヘキサヒドロ-p-tert-ブチルフェノール (cis-, trans-混合物)4‐TERT‐ブチルシクロヘキサノールP-T-ブチルシクロヘキサノール(異性体混合物)4-T-BUTYLCYCLOHEXANOLPARA TERTIARY BUTYL CYCLOHEXANOLusafdo-20USAF do-20PTB-Cyclohexanolpatchouli hexanol4-tert-Butylcyclohex

937-05-3cis-4-tert-Butylcyclohexanol21862-63-5trans-4-tert-butylcyclohexanol4-(tert-Butyl)cyclohexanolcis-4-(tert-Butyl)cyclohexanol4-tert-butylcyclohexan-1-oltrans-4-(tert-Butyl)cyclohexanol

データベース識別子

CAS: 21862-63-5、937-05-3、98-52-2
PubChem CID: 7391
DTXSID: DTXSID5026623
ChEMBL: CHEMBL1886723
UNII: F5FZ4Y0UMG、L5067JRJ73
EC Number: 202-676-4、213-321-8
Nikkaji: J151.003G、J151.004E、J23.542C

物性

構造計算による物性

XLogP: 3
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: 1
重原子数: 11
形式電荷: 0
複雑度: 115

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other

FragrancesFragrance Ingredient (4-tert-Butylcyclohexanol) -> IFRA transparency List

LogP3.09

Endocrine DisruptorsPotential endocrine disrupting compound

Vapor Pressure0.005 [mmHg]

Physical Description · 2 件

Dry Powder; CBI; Liquid

White powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 62 · 62-70 °C(lit.)
沸点: 110 · 110-115 °C15 mm Hg(lit.)
比重(密度): 2.591 · 2.591
蒸気圧: 6 · 6-201.38Pa at 25-65℃
屈折率: 1.447 · 1.447
闪点: 221 °F · 221 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: 粉末または顆粒
酸解離定数(Pka): 15.32 · 15.32±0.40(Predicted)
色: 白い
臭い (Odor): 100 %で。ウッディ · 100.00%で。ウッディカビっぽいパチョリカンファーミントレザー
においのタイプ: 木質の
水溶解度: 1 g/L · <1 g/L (20 °C)
BRN: 1902277 · 1902277
化粧品成分の機能: 香料香料
InChI: 1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
InChIKey: CCOQPGVQAWPUPE-UHFFFAOYSA-N
SMILES: CC(C)(C)C1CCC(O)CC1
LogP: 3.23 at · 3.23 at 20℃
CAS データベース: 98 · 98-52-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · Cyclohexanol, 4-(1,1-dimethylethyl)-(98-52-2)
EPAの化学物質情報: 4 · Cyclohexanol, 4-(1,1-dimethylethyl)- (98-52-2)

化学的性質

化学的特性It is white needle-shaped or powdery crystals with a woody, patchouli-like aroma.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 13.5% (240 of 1779) of reports.

Warning

H319 (86.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 1779 reports by companies from 3 notifications to the ECHA C&L Inventory.

Warning

危険有害性情報

Regulatory Information · 5 件

Chemical: Cyclohexanol, 4-(1,1-dimethylethyl)-

Regulation (EC) No 1107/2009 (amended)

Cyclohexanol, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 4-(1,1-dimethylethyl)- 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)

Status: Active Update: 07-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22363

Cyclohexanol, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards SummaryNo sensitization observed in study of 25 volunteers at a concentration of 4% in petrolatum; Not a skin or eye irritant in rabbits; Not sensitizing in guinea pig maximization study; [IUCLID] May cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 2 件

Eye Irrit. 2 (86.5%)

Skin Irrit. 2 (100%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: GV8750000
ridadr: 3256
毒性: The acute oral LD50 in rats was reported as 4-2 g/kg (3-62-4-87 g/kg)(Denine, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Denine, 1973).
hs_code: 29061900
risk_code: 23/25-33-50/53
化審法: (3)-2301
safety_code: 24/25-61-60-45-28-20/21
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesUsed mainly in soap perfumes; Also used as a precursor for its acetate ester, which is more widely used as a fragrance; [EPA ChAMP: Submission] Used to make fine chemicals and as a laboratory reagent; [ExPub: ECHA REACH Registrations]

U.S. Production2023: 50,000 - <75,000 lb

Consumer UsesFragrance

Industry UsesIntermediate

Household ProductsInformation on 8 consumer products that contain 4-T-Butylcyclohexanol in the following categories is provided:

Use ClassificationFragrance Ingredients

応用分野 · 3 件

用途有機合成原料。

天然物の起源Has apparently not been reported to occur in nature.

使用4-tert-Butylcyclohexanol (mixture of cis and trans) can be used as a reactant to synthesize tris(4,4′-di-tert-butyl-2,2′-bipyridine)(trans-4-tert-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium oxide cluster complex by reacting with [V8O20(C18H24N2)4]. It can also be used as a reactant in competitive Oppenauer oxidation experiments in the presence of zeolite BEA as a stereoselective catalyst. Only cis-isomer is selectively converted to the corresponding ketone, whereas trans-isomer remains unchanged.

調製方法

製造方法From 4-terf-butylphenol by hydrogenation(Arctander, 1969).

上流・下流製品情報

上流原料

Cyclohexanol, 1-butyl-4-(1,1-dimethylethyl)-2H-Pyran, 2-[[4-(1,1-dimethylethyl)cyclohexyl]oxy]tetrahydro-Cyclohexane,1-(1,1-dimethylethyl)-4-methoxy-ブチルブロモマグネシウム tert-ブチルマグネシウムクロリドぎ酸4-(1,1-ジメチルエチル)シクロヘキシル 2-(tert-ブチル)シクロヘキサノール 4-tert-ブチルフェノール tert-ブタノールフェノール

下流製品

4-tert-ブチルシクロヘキサンカルボン酸 (cis-, trans-混合物)4-tert-ブチルシクロヘキサノン 4-tert-ブチル-1-エチニル-1-シクロヘキサノール

サプライヤー50 社

上海康恩博医药科技有限公司17510465506 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義本品は、次の化学式で表される有機化合物である。

4-tert-ブチルシクロヘキサノール (cis-, trans-混合物)

基本情報

概要