3-이소프로필페놀

3-이소프로필페놀 · m-isopropyl-pheno · M-CUMENOL · NSC 2209 · 3-IsopropyL · 3-HYDROXYCUMOL · m-Hydroxycumene · 3-HYDROXYCUMENE

https://huagongshe.com/ko/chemical/12059

식별자 및 물리적 특성

CAS No.	618-45-1
분자식	C9H12O
평균 분자량	136.19 g/mol
단동위원소 질량	136.088815 g/mol
SMILES	CC(C)c1cccc(O)c1
InChIKey	VLJSLTNSFSOYQR-UHFFFAOYSA-N
PubChem CID	12059
ChEMBL	CHEMBL449684
EC No.	210-551-0
DTXSID	DTXSID0044571
현지명	3-이소프로필페놀

화학 및 물리적 성질

XLogP	2.7
극성 표면적	20.2
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	1
무거운 원자 수	10
형식 전하	0
복잡도	98.9
SpringerMaterials Properties	Boiling point
향미제	EU Flavoring substances
Food Contact Substances	FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Collision Cross Section	132.9 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID0044571]
녹는점	25 °C(lit.)
끓는 점	228 °C(lit.)
밀도	0.994 g/mL at 25 °C(lit.)
굴절률	n20/D 1.526(lit.)
인화점	220 °F
저장 조건	-20°C
용해도	클로로포름(난용성), 에틸아세테이트(소량으로 용해), 메탄올(난용성)
pKa(산도 계수)	10.03±0.10(Predicted)
물리적 상태	액체
색상	흰색에서 갈색으로
안정성	감광성
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(분배 계수)	2.851 (est)
EPA	m-Isopropylphenol (618-45-1)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 10.4% (14 of 134) of reports.DangerH302 (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.
규제 정보	Chemical: Phenol, 3-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
기타 안전 정보	Evaluation - Propyl and butyl phenols
Hazard Classes and Categories	Acute Tox. 4 (88.8%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	SL5800000
운송 번호(UN)	UN 2430 8/PG 2
관세 코드	2907199090
위험 문구(R)	22-34
위험 표시	C,Xn
안전 문구(S)	26-28-36/37/39-45-27
포장분류	III
위험 등급	8Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
기존화학 물질	KE-21739
저장 분류	8A - Combustible corrosive hazardous materials

용도

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

일반 설명

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.