4-이소프로필시클로헥스-2-엔-1-온

4-Isopropyl-2-cyclohexenone

HCID 92780CAS 2158-61-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)C1C=CC(=O)CC1
InChIKey: AANMVENRNJYEMK-UHFFFAOYSA-N
분자식: C9H14O
평균 분자량: 138.21 g/mol
단동위원소 질량: 138.10446507

개요

4-(1-methylethyl)-2-Cyclohexen-1-one is a member of cyclohexenones.

이름 및 식별자

우선 이름: 4-Isopropyl-2-cyclohexenone
IUPAC: 4-propan-2-ylcyclohex-2-en-1-one
현지명: 4-이소프로필시클로헥스-2-엔-1-온
영어명: 4-isopropylcyclohex-2-en-1-one
분자식: C9H14O
분자량: 138.21

이름 및 동의어

4-Isopropyl-2-cyclohexenone500-02-7CryptonCryptone2-Cyclohexen-1-one, 4-(1-methylethyl)-4-Isopropylcyclohex-2-en-1-one4-(1-Methylethyl)-2-cyclohexen-1-one4-propan-2-ylcyclohex-2-en-1-one2-Cyclohexen-1-one, 4-isopropyl-4-iso-Propyl-2-cyclohexenone0U8E4W4GBBNSC 22060

이름 더 보기

4-이소프로필시클로헥스-2-엔-1-온NSC22060)-Cryptone(±)-CryptoneCryptone【compound】6-Isopropylcyclohexen-3-one4-Isopropyl-2-cyclohexen-1-one

DL-KRYPTONEEINECS 207-898-5NSC-22060FEMA NO. 3939DTXSID108620554-ISOPROPYL-2-CYCLOHEXENONE [FHFI](+-)-CryptoneRefChem:524320

데이터베이스 식별자

CAS: 2158-61-4、500-02-7
PubChem CID: 92780
DTXSID: DTXSID10862055
ChEBI: CHEBI:229380
UNII: 0U8E4W4GBB
EC Number: 207-898-5
Nikkaji: J11.669F

물성

구조 계산 물성

XLogP: 2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 156

실험 및 물리화학적 성질

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

Density0.930-0.950

Flavoring AgentsEU Flavoring substances

Solubility · 2건

insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point198 °C

Refractive Index1.481-1.490

물리화학적 성질

끓는 점: 98 · 98-100 °C(Press: 10 Torr)
밀도: 0.9472 · 0.9472-0.9483 g/cm3(Temp: 15 °C)
FEMA: 3939 · 3939 | 4-ISOPROPYL-2-CYCLOHEXENONE
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 아세트산에틸(약간 용해됨)
물리적 상태: 기름
색상: 무색
냄새: 100 %에서 · 100.00%에서. 향신료 커민 캐러웨이 우디 허브
냄새 유형: 매운
JECFA Number: 1110 · 1110
LogP: 1.82 · 1.82
EPA: 2 · 2-Cyclohexen-1-one, 4-(1-methylethyl)- (500-02-7)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (> 99.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1522 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Cyclohexen-1-one, 4-(1-methylethyl)-

Regulation (EC) No 1334/2008 (amended)

2-Cyclohexen-1-one, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)

안전 데이터

tsca: TSCA listed
기존화학 물질: KE-21688

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 5건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Cyclohexen-1-one, 4-(1-methylethyl)-: ACTIVE

응용 분야 · 1건

용도(±)-Cryptone is a component in Eucalyptus camaldulensis essential oils and is a volatile component found in lavender. (±)-Cryptone is also an intermediate in the synthesis of β-Phellandrene (P294560), a terpene compound that can be found and extracted from the leaves of eucalyptus radiata. β-Phellandrene is also a major constituent of essential oils that have antiproliferative effects in human renal adenocarcinoma and amelanotic melanoma cells.