(1-メチルエチル)フェノール
2-Isopropylphenol
基本情報
- CAS
25168-06-3- 標準SMILES
CC(C)c1ccccc1O- InChIKey
CRBJBYGJVIBWIY-UHFFFAOYSA-N- 分子式
- C9H12O
- 平均分子量
- 136.19 g/mol
- 単同位体質量
- 136.088815
概要
O-isopropyl phenol is a light-yellow liquid. Less dense than water and insoluble in water. Hence floats on water.
名称と識別子
- 優先名称
- 2-Isopropylphenol
- IUPAC
- 2-propan-2-ylphenol
- 現地名
- (1-メチルエチル)フェノール
- 英語名
- isopropylphenol
- 分子式
- C9H12O
- 分子量
- 136.19098
名称と別名
2-Isopropylphenol88-69-7O-ISOPROPYLPHENOLo-Hydroxycumene2-(1-Methylethyl)phenolo-CumenolPhenol, o-isopropyl-1-Hydroxy-2-isopropylbenzene2-(propan-2-yl)phenolPhenol, 2-(1-methylethyl)-2-propan-2-ylphenolProdox 131
名称をさらに表示
(1-メチルエチル)フェノールisopropylphenol1-METHYLETHYLPHENOLPhenol,(1-methylethyl)-25168-06-3 Isopropylphenol isomer mixture
ISOPROPYLPHENOL, ORTHO1-Hydroxy-3-isopropylbenzeneortho-isopropylphenolFEMA No. 3461DTXSID2044391B2899Z0Q2UNSC-5103DTXCID0024391
データベース識別子
- CAS
25168-06-3、88-69-7- PubChem CID
- 6943
- DTXSID
DTXSID2044391- ChEMBL
CHEMBL30018- ChEBI
CHEBI:38506- UNII
- B2899Z0Q2U
- EC Number
- 201-852-8、246-699-8
- Nikkaji
- J44.155D
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 98.9
実験および物理化学的性質
Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Isopropylphenol) -> IFRA transparency List
LogP
2.88
2.88
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.995 at 68 °F (USCG, 1999) - Less dense than water; will float
0.989-0.999
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water
miscible (in ethanol)
Flash Point220 °F (USCG, 1999)
Boiling Point
417.2 °F at 760 mmHg (USCG, 1999)
212.00 to 214.00 °C. @ 760.00 mm Hg
213-214 °C
Melting Point
62.6 °F (USCG, 1999)
15 - 16 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
物理化学的性質
- 融点
- 84 °C · 84 °C
- 沸点
- 200 · 200-230 °C
- EPAの化学物質情報
- Isopropylphenol (25168-06-3)
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 0.3% (5 of 1618) of reports.
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1618 reports by companies from 15 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: Phenol, 2-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 2-isopropylphenol (EC: 201-852-8)
Phenol, 2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
DOT LabelCorrosive
Fire HazardsSpecial Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)
Health HazardsExposure can cause irritation of eyes, nose and throat. (USCG, 1999)
Hazards Summary
Causes sleep in intravenous lethal-dose studies of mice (LD50 = 100 mg/kg); [RTECS] A skin, eye, nose, and throat irritant; May cause second-degree skin burns after a few minutes contact; Vapor is moderately irritating; [CHRIS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; Harmful by ingestion; [Sigma-Aldrich MSDS]
Reactive GroupPhenols and Cresols
Reactivity Profile
Phenols, such as O-ISOPROPYL PHENOL, do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Nitrated phenols often explode when heated. Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire (USCG, 1999).
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
安全と保護具
Fire FightingFire Extinguishing Agents Not to Be Used: Water.
First AidGet medical attention.
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)Full impervious protective clothing, including boots and gloves. Where splashing is possible wear full face shield or chemical safety goggles. Use approved respirator to protect against vapors. (USCG, 1999)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
安全データ
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Phenol, 2-(1-methylethyl)-: ACTIVE
Phenol, (1-methylethyl)-: INACTIVE
関連反応
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化合物ノート
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