2-Propylphenol (HCID 12570)

概要

2-propylphenol is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.

名称と識別子

優先名称: 2-Propylphenol
IUPAC: 2-propylphenol
現地名: 2-プロピルフェノール
英語名: 2-n-Propylphenol
分子式: C9H12O
分子量: 136.19

名称と別名

2-PROPYLPHENOL2-n-Propylphenol644-35-9o-PropylphenolPhenol, 2-propyl-Phenol, o-propyl-1-Hydroxy-2-n-propylbenzene1-(2-Hydroxyphenyl)propaneFEMA No. 3522DTXSID9047702NSC-65646333R6F6T3N

名称をさらに表示

2-プロピルフェノール2-N-プロピルフェノールFEMA 3522o-propyl-pheno-propyl-pheno2-propyl-phenoPhenol,o-propyl-Phenol,2-propyl-Compound Fr13746

DTXCID7027700CHEBI:147331RefChem:89328211-415-3o-n-Propylphenol1-Hydroxy-2-propylbenzenepropylphenolo-propyl-phenol

データベース識別子

CAS: 644-35-9
PubChem CID: 12570
DTXSID: DTXSID9047702
ChEMBL: CHEMBL225569
ChEBI: CHEBI:147331
UNII: 333R6F6T3N
EC Number: 211-415-3
Nikkaji: J44.157K

物性

構造計算による物性

XLogP: 2.9
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: 2
重原子数: 10
形式電荷: 0
複雑度: 90.7

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (o-Propylphenol) -> IFRA transparency List

LogP · 2 件

2.93

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.988-0.996

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 7 °C · 7°C
沸点: 224 · 224-226 °C (lit.)
比重(密度): 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.527(lit.)
FEMA: 3522 · 3522 | O-PROPYLPHENOL
闪点: 200 °F · 200 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: clear liquid
酸解離定数(Pka): 1 · pK1:10.5 (25°C)
色: Colorless to Light yellow
臭い (Odor): 0.1 %。薬用フェノールスモーキー · プロピレングリコール中0.10%。薬用フェノールスモーキー
においのタイプ: フェノール系
由来生物: synthetic
水溶解度: 1.664 g/L · 1.664g/L(25℃)
JECFA Number: 695 · 695
BRN: 1363932 · 1363932
Henry's Law Constant: 2.7 · 2.7×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
主な用途: フレーバーそして香料
InChI: 1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChIKey: LCHYEKKJCUJAKN-UHFFFAOYSA-N
SMILES: CCCc1ccccc1O
LogP: 3.01 · 3.01
CAS データベース: 644 · 644-35-9(CAS DataBase Reference)
EPAの化学物質情報: o-Propylphenol (644-35-9)

化学的性質

化学的特性CLEAR ORANGE TO SLIGHTLY PURPLE LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 307 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 · 3 件

Chemical: Phenol, 2-propyl-

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

Phenol, 2-propyl-: 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 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SM8600000
ridadr: UN 3145 8/PG 3
hs_code: 29071900
risk_code: 20/21/22-36/37/38
化審法: (4)-57
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-28-36/37/39-45-36
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPhenol, 2-propyl-: ACTIVE

応用分野 · 2 件

天然物の起源Reported found in coffee.

使用2-Propylphenol can be used as:A ligand to prepare iridium complex for the study of equilibria between iridium hydride alkylidene structures and their corresponding hydride olefin isomers.A model compound in the study of Pt/C-catalyzed H-D exchange reactions of aromatic compounds using D2O.