3,5,5-트라이메틸-3-사이클로헥센-1-온

Beta-Isophorone

HCID 10108

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 471-01-2
표준 SMILES: CC1=CC(C)(C)CC(=O)C1
InChIKey: LKOKKQDYMZUSCG-UHFFFAOYSA-N
분자식: C9H14O
평균 분자량: 138.21 g/mol
단동위원소 질량: 138.10446507

개요

3,5,5-Trimethyl-3-cyclohexen-1-one is a member of cyclohexenones.

이름 및 식별자

우선 이름: Beta-Isophorone
IUPAC: 3,5,5-trimethylcyclohex-3-en-1-one
현지명: 3,5,5-트라이메틸-3-사이클로헥센-1-온
영어명: 3,5,5-trimethylcyclohex-3-en-1-one
분자식: C9H14O
분자량: 138.21

이름 및 동의어

beta-Isophorone3,5,5-Trimethylcyclohex-3-en-1-one3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE3-Cyclohexen-1-one, 3,5,5-trimethyl-.beta.-Isophoroneb-Isophoroneb-Phorone.beta-IsophoroneEINECS 207-434-1UNII-R817UQW62VR817UQW62VAI3-33979

이름 더 보기

3,5,5-트라이메틸-3-사이클로헥센-1-온3,5,5-트리메틸시클로헥스-3-엔-1-온β-IsophoroneCrocusatin E3,5,5-Trimethylcyclohexen-3-one2,6,6-Trimethylcyclohexene-4-one3,5,5-TRIMETHYL-3-CYCLOHEXENE-1-ONE

DTXSID90197034EC 207-434-13,5,5-Trimethylcyclohex-3-enoneRefChem:119412DTXCID00119525LKOKKQDYMZUSCG-UHFFFAOYSA-Nbeta-Phorone471-01-2

데이터베이스 식별자

CAS: 471-01-2
PubChem CID: 10108
DTXSID: DTXSID90197034
ChEBI: CHEBI:193728
UNII: R817UQW62V
EC Number: 207-434-1
Nikkaji: J122.047K

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 187

물리화학적 성질

끓는 점: 184 °C · 184 °C
밀도: 0.905 · 0.905±0.06 g/cm3(Predicted)
증기압: 96.5 · 96.5-700.3Pa at 23.09-54℃
LogP: 2.18 · 2.180 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 131 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 13-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17376

3-Cyclohexen-1-one, 3,5,5-trimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (100%)