4-tert-ブチルシクロヘキサノン

4-tert-Butylcyclohexanone

HCID 7392CAS 98-53-3
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)(C)C1CCC(=O)CC1
InChIKey
YKFKEYKJGVSEIX-UHFFFAOYSA-N
分子式
C10H18O
平均分子量
154.25 g/mol
単同位体質量
154.1357652

概要

Cyclohexanone, 4-(1,1-dimethylethyl)- is a cyclic ketone.

名称と識別子

優先名称
4-tert-Butylcyclohexanone
IUPAC
4-tert-butylcyclohexan-1-one
現地名
4-tert-ブチルシクロヘキサノン
英語名
4-tert-Butylcyclohexanone
分子式
C10H18O
分子量
154.25

名称と別名

4-tert-Butylcyclohexanonep-tert-ButylcyclohexanoneCyclohexanone, 4-(1,1-dimethylethyl)-Cyclohexanone, p-tert-butyl-4-t-ButylcyclohexanoneCyclohexanone, 4-tert-butyl-NSC 73717EINECS 202-678-5.gamma.-tert-ButylcyclohexanoneDTXSID7044394UNII-4M45G11K23BRN 0507309
名称をさらに表示
4-tert-ブチルシクロヘキサノンγ-tert-ブチルシクロヘキサノン4-ブチルシクロヘキサノン4-(1,1-ジメチルエチル)シクロヘキサノン4-tert-ブチルシクロヘキサンオン4-(tert-ブチル)シクロヘキサノン4β-tert-ブチルシクロヘキサノン4β-tert-ブチルシクロヘキサン-1-オン4-(tert-ブチル)シクロヘキサン-1-オン4-tert-ブチルシクロヘキサン-1-オン4-t-ブチルシクロヘキサノン4tブチルシクロヘキサノン4‐TERT‐ブチルシクロヘキサノン98-53-34-tert-Butyl4COc64TBHKc 64YLANATKETONAKOS BBS-00000687TIMTEC-BB SBB007656
AI3-040924-(1,1-dimethylethyl)cyclohexanone4M45G11K234-TERT.BUTYL-CYCLOHEXANONEEC 202-678-5NSC-737174-07-00-00082 (Beilstein Handbook Reference)DTXCID5024394

データベース識別子

CAS
98-53-3
PubChem CID
7392
DTXSID
DTXSID7044394
ChEMBL
CHEMBL3188541
ChEBI
CHEBI:188365
UNII
4M45G11K23
EC Number
202-678-5
Nikkaji
J16.217E

物性

構造計算による物性

XLogP
2.6
極性表面積
17.1 Ų
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
1
重原子数
11

実験および物理化学的性質

Fragrances · 2 件

Fragrance substance (4-tert-Butylcyclohexanone) -> IFRA amendment 51

Fragrance Ingredient (p-tert-Butylcyclohexanone) -> IFRA transparency List

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点
47 · 47-50 °C (lit.)
沸点
113 · 113-116 °C/20 mmHg (lit.)
比重(密度)
0.893 · 0.893
蒸気圧
7.91 · 7.91-14.2Pa at 20-25℃
屈折率
1.457 · 1.4570 (estimate)
闪点
205 °F · 205 °F

化学的性質

化学的特性WHITE TO ALMOST WHITE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 11.8% (212 of 1796) of reports.

Warning

H302 (85.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1796 reports by companies from 7 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: Cyclohexanone, 4-(1,1-dimethylethyl)-

Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13934

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

Hazard Classes and CategoriesAcute Tox. 4 (85.9%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

15 [mg/m3]

170 [mg/m3]

990 [mg/m3]

安全データ

wgk
2
tsca
TSCA listed
rtecs
GW1140000
毒性
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported to be 5 g/kg
hs_code
29142990
risk_code
36/37/38

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

IFRA Fragrance Standards · 6 件

4-tert-Butylcyclohexanone

4-tert-Butylcyclohexanone; para-tert-Butylcyclohexanone; p-tert-Butylcyclohexanone; Cyclohexanone, 4-(1,1-dimethylethyl)-

IFRA_STD_263.pdf

51

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 Classification · 2 件

Fragrance Ingredients

Environmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationCyclohexanone, 4-(1,1-dimethylethyl)-: ACTIVE
Restriction Limits in the Finished Product (%) · 6 件

0.027 [Products applied to the lips]

0.0080 [Products applied to the axillae]

0.16 [Products applied to the face/body using fingertips]

0.15 [Products related to fine fragrances]

0.038 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.038 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

応用分野 · 2 件

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

使用4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic. This material, commercially available for almost two decades, has only temporarily gained some importance as a powerful, “lifting” soap perfume ingredient, or as an in-expensive additive to Patchouli notes for soap and detergent fragrances, etc. It has more power and much less tenacity than Cedarwood and Patchouli, which is only an advantage in certain types of household products, where tenacity is not always very desirable. The title ketone can also give powerful “lift” to certain types of floral fragrance and to most of the herbaceous ones, Lavender, Lavandin, Rosemary, etc.

調製方法 · 2 件

製造方法By hydrogenation of p-ferr-butylphenol. Care must be taken that no free p-tert-butylphenol remains, because it is a sensitizer and depigmenting agent(Opdyke, 1974).

純化方法Purify it via the semicarbazone (crystallised from EtOH with m 203-205o), hydrolyse this with dilute HCl and steam distil it. The distillate is extracted into Et2O, dried, evaporated and the residue is recrystallised from pentane, aqueous EtOH or EtOH [Houlihan J Org Chem 27 3860 1962]. The oxime recrystallises from 1,2-dichloropropane and has m 137.5-138.5o. [Harvill et al. J Org Chem 15 58 1950, Beilstein 7 IV 82.]

上流・下流製品情報

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