基本情報
- CAS
103-05-9- 標準SMILES
CC(C)(O)CCc1ccccc1- InChIKey
YXVSKJDFNJFXAJ-UHFFFAOYSA-N- 分子式
- C11H16O
- 平均分子量
- 164.24 g/mol
- 単同位体質量
- 164.12011513
概要
2-methyl-4-phenyl-2-butanol is a tertiary alcohol that is benzene substituted by a 3-hydroxy-3-methylbutyl group. It has a role as a flavouring agent and a fragrance. It is a member of benzenes and a tertiary alcohol.
名称と識別子
- 優先名称
- 2-Methyl-4-phenyl-2-butanol
- IUPAC
- 2-methyl-4-phenylbutan-2-ol
- 現地名
- 2-メチル-4-フェニル-2-ブタノール
- 英語名
- 2-Methyl-4-phenyl-2-butanol
- 分子式
- C11H16O
- 分子量
- 164.24
名称と別名
2-Methyl-4-phenyl-2-butanol103-05-92-Methyl-4-phenylbutan-2-ol1,1-Dimethyl-3-phenylpropanol1,1-Dimethyl-3-phenyl-1-propanol2-(2-Phenylethyl)-2-propanolalpha,alpha-DimethylbenzenepropanolFEMA No. 36291-Propanol, 1,1-dimethyl-3-phenyl-DTXSID3021851Benzenepropanol, alpha,alpha-dimethyl-9Y5UX90TZ4
名称をさらに表示
2-メチル-4-フェニル-2-ブタノールα,α-ジメチルベンゼン-1-プロパノール3-メチル-1-フェニル-3-ブタノール(2-フェニルエチル)ジメチルカルビノール1,1-ジメチル-3-フェニル-1-プロパノールα,α-ジメチルヒドロシンナミルアルコール2-フェニルエチルジメチルカルビノールジメチル-β-フェニルエチルカルビノール2-メチル-4-フェニルブタン-2-オールメチルフェニルブタノール2‐メチル‐4‐フェニル‐2‐ブタノールBenzenepropanol, .alpha.,.alpha.-dimethyl-muguet carbinolα,α-Dimethylbenzenepropanol2-methyl-4-phenyl-butan-2-olPhenylethyl dimethyl carbinolFEMA 3629
NSC-62145DTXCID601851RefChem:475594203-074-4Benzyl-tert-butanolDimethylphenylethylcarbinolBenzyl-t-butanolDimethylphenethylcarbinol
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 20.2 Ų
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 123
実験および物理化学的性質
CosmeticsMasking
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (2-Methyl-4-phenyl-2-butanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.960-0.966
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in fats; Slightly soluble in water
Soluble (in ethanol)
Boiling Point144 °C (85 mm Hg)
Melting Point29 - 30 °C
Refractive Index1.506-1.512
Physical Description
Solid
Colourless liquid; Lily, rose sweetness aroma
物理化学的性質
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 17.3% (311 of 1797) of reports.
Warning
H319 (79.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1797 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
Chemical: Benzenepropanol, .alpha.,.alpha.-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 06-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22583
Benzenepropanol, .alpha.,.alpha.-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2A (79.9%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EL5785000
- 毒性
- LD50 orl-rat: 2200 mg/kg FCTXAV 12,517,74
- hs_code
- 29062990
- risk_code
- 41
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard Classifications
- Eye Dam. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 5 consumer products that contain Methyl Phenylbutanol in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing InformationBenzenepropanol, .alpha.,.alpha.-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
説明2-Methyl-4-phenyl-2-butanol has a floral green, fruity, linalool character with a mildly herbaceous odor. May be prepared by reaction of phenylethyl magnesium chloride with acetone.
天然物の起源Has apparently not been reported to occur in nature.
使用2-Phenethyl-2-propanol is a useful reagent in preparation of phenyldimethylsilyl group as a masked hydroxy group.
調製方法
製造方法By reaction of phenylethyl magnesium chloride with acetone
上流・下流製品情報
上流原料
関連反応
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