基本情報
- 標準SMILES
CC(C)c1ccc(O)cc1- InChIKey
YQUQWHNMBPIWGK-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
4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
名称と識別子
- 優先名称
- 4-Isopropylphenol
- IUPAC
- 4-propan-2-ylphenol
- 現地名
- 4-イソプロピルフェノール
- 英語名
- 4-Isopropylphenol
- 分子式
- C9H12O
- 分子量
- 136.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
99-89-8- PubChem CID
- 7465
- DTXSID
DTXSID5042299- ChEMBL
CHEMBL29966- ChEBI
CHEBI:167172- UNII
- 9F59JOO816
- EC Number
- 202-798-8
- Nikkaji
- J43.396I
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
- 90.9
実験および物理化学的性質
Physical Description
Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Solid
物理化学的性質
- 融点
- 59 · 59-61 °C (lit.)
- 沸点
- 212 · 212-213 °C (lit.)
- 比重(密度)
- 0.99 · 0.9900
- 蒸気密度
- 1 · >1 (vs air)
- 屈折率
- 1.5228 · 1.5228
- 闪点
- 108 °C · 108°C
- 貯蔵温度
- 2 °C · Store at +2°C to +8°C.
- 溶解性
- Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 10.19 · 10.19±0.13(Predicted)
- 外見
- 結晶塊または結晶
- 色
- 白からベージュブラウン
- 臭い (Odor)
- 1 %。ウッディ · ジプロピレングリコール中1.00%。ウッディ ウォーム スパイシー 薬用
- においのタイプ
- 木質の
- 水溶解度
- 水にやや溶けやすく、エタノール、エチルエーテルに溶ける。
- BRN
- 1363564 · 1363564
- 化粧品成分の機能
- 香料
- InChI
- 1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
- InChIKey
- YQUQWHNMBPIWGK-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(O)cc1
- LogP
- 2.9 · 2.900
- CAS データベース
- 99 · 99-89-8(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Phenol, 4-(1-methylethyl)-(99-89-8)
- EPAの化学物質情報
- p-Isopropylphenol (99-89-8)
化学的性質
化学的特性WHITE TO BEIGE CRYSTALLINE SOLID
安全と法規制
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, 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 1430 reports by companies from 12 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, 4-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24873
Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg); [RTECS] Causes burns; Inhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Sigma-Aldrich MSDS] See p-tert-Butylphenol.
毒性情報
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. The data for a read-across compound, p-cresol (CAS # 106-44-5), indicate that 4-isopropylphenol is not expected to be genotoxic. The calculated Margin of Exposure (MOE) for repeated dose and reproductive toxicity is greater than 100, based on data for p-cresol. Data for another read-across compound, thymol (CAS # 89-83-8), show no safety concerns for skin sensitization at current usage levels as a fragrance ingredient. An evaluation based on ultraviolet/visible (UV/Vis) spectra indicates that 4-isopropylphenol is not likely to cause photoirritation or photoallergenicity. The local respiratory toxicity was assessed using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to 4-isopropylphenol is below the TTC (1.4 mg/day).
Environmental Fate/Exposure Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) according to the International Fragrance Association (IFRA) Environmental Standards. Its risk quotients, calculated based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SL5950000
- ridadr
- UN 2430 8/PG 3
- hs_code
- 29071900
- risk_code
- 22-34-43-52/53
- 化審法
- (3)-503, (4)-57
- hazard_code
- C
- hazard_note
- Corrosive/Harmful
- safety_code
- 26-36/37/39-45-61
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8B - Non-combustible corrosive hazardous materials
化学と産業
薬理情報
用途と製造
応用分野
使用4-Isopropylphenol is an Impurity of Propofol (P829750).
一般的な説明Sonochemical degradation of 4-Isopropylphenol has been studied.
調製方法
4-Isopropylphenol is produced: 1) by isolation from Eucalyptus polybractea oil.2) from Magnesium para-iso-propylphenyl-bromide by air oxidation.
上流・下流製品情報
下流製品
補足説明
定義ChEBI: 4-isopropylphenol is a member of the class of phenols that is phenol which is carrying an isopropyl group at position 4. It has a role as a flavouring agent. It derives from a hydride of a cumene.
関連反応
関連ノート
読み込み中…