基本情報
- CAS
16587-71-6- 標準SMILES
CCC(C)(C)C1CCC(=O)CC1- InChIKey
DCSKAMGZSIRJAQ-UHFFFAOYSA-N- 分子式
- C11H20O
- 平均分子量
- 168.28 g/mol
- 単同位体質量
- 168.15141526
名称と識別子
- 優先名称
- 4-tert-Pentylcyclohexanone
- IUPAC
- 4-(2-methylbutan-2-yl)cyclohexan-1-one
- 現地名
- 4-tert-ペンチルシクロヘキサノン
- 英語名
- 4-tert-Pentylcyclohexanone
- 分子式
- C11H20O
- 分子量
- 168.28
名称と別名
16587-71-64-tert-Pentylcyclohexanone4-tert-AmylcyclohexanoneCyclohexanone, 4-(1,1-dimethylpropyl)-4-(1,1-Dimethylpropyl)cyclohexanoneOrivoneCYCLOHEXANONE, 4-tert-PENTYL-4-(tert-Pentyl)-cyclohexanoneNSC 21167DTXSID4047127EINECS 240-642-0isopentylcyclohexanone
名称をさらに表示
4-tert-ペンチルシクロヘキサノン4-(1,1-ジメチルプロピル)シクロヘキサノン4-tert-アミルシクロヘキサノンオリボン4-T-アミルシクロヘキサノン4-(2-メチルブタン-2-イル)シクロヘキサン-1-オンMIVION4-T-AMYLCYCLOHEXANONEP-TERT-AMYL CYCLOHEXANONE4-tert-pentyl-cyclohexanon
BRN 2240475AI3-391624-Isopentylcyclohexanone5380BWU79XNSC-21167DTXCID20271274-07-00-00096 (Beilstein Handbook Reference)RefChem:526911
データベース識別子
- CAS
16587-71-6- PubChem CID
- 27941
- DTXSID
DTXSID4047127- ChEMBL
CHEMBL3182470- UNII
- 5380BWU79X
- EC Number
- 240-642-0
- Nikkaji
- J34.009J
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 160
実験および物理化学的性質
Fragrances
Fragrance substance (Isopentylcyclohexanone) -> IFRA amendment 51
Fragrance Ingredient (4-t-Amylcyclohexanone) -> IFRA transparency List
物理化学的性質
- 融点
- 96 °C · 96°C
- 沸点
- 124 · 124-125°C 16mm
- 比重(密度)
- 0.92 · 0.92
- 蒸気圧
- 4.2 Pa · 4.2Pa at 24℃
- 屈折率
- 1.469 · 1.4690
- 闪点
- 124 · 124-125°C/16mm
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Insoluble in water, soluble in alcohol and perfume materials.
- 外見
- 個体
- 色
- 強力な土臭のある無色の液体
- 臭い (Odor)
- 10 %。木質 · ジプロピレングリコール中10.00%。木質 乾燥 オリス 土っぽい 樟脳
- においのタイプ
- 木質の
- 水溶解度
- アルコールに可溶。水に不溶。
- BRN
- 2240475 · 2240475
- 化粧品成分の機能
- 香料香料
- LogP
- 3.9 at · 3.9 at 25℃
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 15.9% (262 of 1644) of reports.
Warning
H315 (84.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1644 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Cyclohexanone, 4-(1,1-dimethylpropyl)-
REACH registered substance: 4-tert-pentylcyclohexanone (EC: 240-642-0)
Cyclohexanone, 4-(1,1-dimethylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (84.1%)
安全データ
- tsca
- TSCA listed
- rtecs
- GW1960000
- 毒性
- LD50 orl-rat: 4700 mg/kg FCTXAV 12,807,74
- hs_code
- 2914290090
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
化学と産業
用途と製造
IFRA Fragrance Standards
Isopentylcyclohexanone
Isopentylcyclohexanone; 4-(1,1-Dimethylpropyl)cyclohexanone; 4-t-Amylcyclohexanone; 4-tert-Amylcyclohexanone; 4-tert-Pentylcyclohexanone; Cyclohexanone, 4-(1,1-dimethylpropyl)-; p-tert Amyl cyclohexanone; Orris hexanone; 4-(2-Methylbutan-2-yl)cyclohexan-1-one; Orivone (commercial name)
IFRA_STD_236.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
Household ProductsInformation on 1 consumer products that contain Isopentylcyclohexanone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanone, 4-(1,1-dimethylpropyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
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
天然物の起源Has apparently not been reported to occur in nature.
使用It finds its application as a masking agent and a perfuming agent in cosmetic industry.
調製方法
製造方法From 4-tert-amylcyclohexanol by chromic acid oxidation (Arctander, 1969).
上流・下流製品情報
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