CAS 618-45-1 3-Isopropylphenol (HCID 12059)

概要

m-isopropylphenol has been reported in Thujopsis dolabrata and Chamaecyparis obtusa var. formosana with data available.

名称と識別子

優先名称: 3-Isopropylphenol
IUPAC: 3-propan-2-ylphenol
現地名: 3-イソプロピルフェノール
英語名: 3-Isopropylphenol
分子式: C9H12O
分子量: 136.19

名称と別名

3-Isopropylphenol618-45-1M-ISOPROPYLPHENOLm-Cumenol3-propan-2-ylphenolPhenol, m-isopropyl-Phenol, 3-(1-methylethyl)-DTXSID0044571meta-isopropylphenolERD00478GHNSC-2209DTXCID8024571

名称をさらに表示

3-イソプロピルフェノールm-クメノールm-ヒドロキシクメンm-イソプロピルフェノール3-(1-メチルエチル)フェノールmイソプロピルフェノ-ルm-isopropyl-phenoNSC 22093-IsopropyL3-HYDROXYCUMOLm-Hydroxycumene3-HYDROXYCUMENEThymol Impurity 11

RefChem:911455210-551-03-(1-Methylethyl)phenol3-(propan-2-yl)phenolPropofol EP Impurity FISOPROPYLPHENOL, META3-isopropyl-phenolMFCD00002301

データベース識別子

CAS: 618-45-1、90480-88-9
PubChem CID: 12059
DTXSID: DTXSID0044571
ChEMBL: CHEMBL449684
UNII: ERD00478GH
EC Number: 210-551-0
Nikkaji: J44.156B

物性

構造計算による物性

XLogP: 2.7
極性表面積: 20.2 Å²
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

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Collision Cross Section132.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044571]

物理化学的性質

融点: 25 °C · 25 °C(lit.)
沸点: 228 °C · 228 °C(lit.)
比重(密度): 0.994 g/mL · 0.994 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.526(lit.)
闪点: 220 °F · 220 °F
貯蔵温度: -20 °C · -20°C
溶解性: Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Sparingly)
酸解離定数(Pka): 10.03 · 10.03±0.10(Predicted)
外見: liquid
色: 白から茶色
安定性: Light Sensitive
InChI: InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKey: VLJSLTNSFSOYQR-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(C(C)C)=C1
LogP: 2.851 · 2.851 (est)
CAS データベース: 618 · 618-45-1(CAS DataBase Reference)
EPAの化学物質情報: m-Isopropylphenol (618-45-1)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 10.4% (14 of 134) of reports.

Danger

H302 (88.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 6 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: Phenol, 3-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Phenol, 3-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazard Classes and CategoriesAcute Tox. 4 (88.8%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SL5800000
ridadr: UN 2430 8/PG 2
hs_code: 2907199090
risk_code: 22-34
hazard_code: C,Xn
safety_code: 26-28-36/37/39-45-27
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationPhenol, 3-(1-methylethyl)-: ACTIVE

応用分野 · 2 件

使用3-Isopropylphenol is an impurity of Propofol (P829750).

一般的な説明3-Isopropylphenol (3IPP), also known as m-isopropylphenol, is an alkylphenol. Its toxic impact on aquatic life has been assessed. The gasification of 3-IPP with the help of supported noble metal catalysts in supercritical water at different values of water density has been investigated. Its molar enthalpy of vaporization has been evaluated.