2-Propylphenol (HCID 12570)

개요

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.

이름 및 식별자

우선 이름: 2-Propylphenol
IUPAC: 2-propylphenol
영어명: 2-n-Propylphenol
분자식: C9H12O
분자량: 136.19

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 90.7

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

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

LogP · 2건

2.93

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

Density0.988-0.996

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: 7 °C · 7°C
끓는 점: 224 · 224-226 °C (lit.)
밀도: 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.527(lit.)
FEMA: 3522 · 3522 | O-PROPYLPHENOL
인화점: 200 °F · 200 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 1 · pK1:10.5 (25°C)
색상: 무색~연황색
냄새: 0.1 % · 프로필렌 글리콜 중 0.10%. 약용 페놀릭 스모키
냄새 유형: 페놀성
생물학적 소스: synthetic
수용성: 1.664 g/L · 1.664g/L(25 ºC)
JECFA Number: 695 · 695
BRN: 1363932 · 1363932
Henry's Law Constant: 2.7 · 2.7×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
주요 응용: 향료 및 향
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
EPA: o-Propylphenol (644-35-9)

화학적 성질

CLEAR ORANGE TO SLIGHTLY PURPLE LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SM8600000
ridadr: UN 3145 8/PG 3
HS 번호: 29071900
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-28-36/37/39-45-36
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 4건

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

응용 분야 · 2건

출처Reported found in coffee.

용도2-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.