5-이소프로필-1,3-사이클로헥산디온

5-(Isopropyl)cyclohexane-1,3-dione

HCID 566106

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18456-87-6
표준 SMILES: CC(C)C1CC(=O)CC(=O)C1
InChIKey: DUKZQEYDAFUJMK-UHFFFAOYSA-N
분자식: C9H14O2
평균 분자량: 154.21 g/mol
단동위원소 질량: 154.09937969

이름 및 식별자

우선 이름: 5-(Isopropyl)cyclohexane-1,3-dione
IUPAC: 5-propan-2-ylcyclohexane-1,3-dione
현지명: 5-이소프로필-1,3-사이클로헥산디온
영어명: 5-ISOPROPYL-1,3-CYCLOHEXANEDIONE
분자식: C9H14O2
분자량: 154.21

이름 및 동의어

5-(isopropyl)cyclohexane-1,3-dioneRefChem:531321672-253-018456-87-65-isopropylcyclohexane-1,3-dione5-Isopropyl-1,3-cyclohexanedione5-propan-2-ylcyclohexane-1,3-dioneMFCD000752635-isopropyl-cyclohexane-1,3-dione5-(methylethyl)cyclohexane-1,3-dione5-(propan-2-yl)cyclohexane-1,3-dione1,3-Cyclohexanedione, 5-(1-methylethyl)-

이름 더 보기

5-이소프로필-1,3-사이클로헥산디온5-아이소프로필-1,3-사이클로헥세인다이온 수화물5-이소프로필-1,3-사이클로헥세네디온5-(1-Methylethyl)-1,3-cyclohexanedione5-Isopropyl-1,3-cyclohexanedione hydrate, 99%

SCHEMBL10478175-isopropyl1,3-cyclohexanedioneDTXSID003406155-iso-propylcyclohexane-1,3-dione5-isopropylcyclo hexane-1,3-dione1,3-Cyclohexanedione, 5-isopropyl-5-Isopropyl-1,3-cyclohexanedione #SBB059704

데이터베이스 식별자

CAS: 18456-87-6
PubChem CID: 566106
DTXSID: DTXSID00340615
EC Number: 672-253-0
Nikkaji: J996.806G

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 63 · 63-65 °C (lit.)
끓는 점: 259.1 · 259.1±23.0 °C(Predicted)
밀도: 1.017 · 1.017±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: solid
산도 계수 (pKa): 5.23 · 5.23±0.20(Predicted)
InChI: 1S/C9H14O2.H2O/c1-6(2)7-3-8(10)5-9(11)4-7;/h6-7H,3-5H2,1-2H3;1H2
InChIKey: JYJVWRORYGGPHA-UHFFFAOYSA-N
SMILES: [H]O[H].CC(C)C1CC(=O)CC(=O)C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2914290090
risk_code: 43
hazard_code: Xi
safety_code: 36/37
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도5-Isopropyl-1,3-cyclohexanedione may be used as starting reagent for the synthesis of carvotanacetone analogs. It may be used in the preparation of monocyclic terepenes. It may be used in the synthesis of 2H-pyrans, via reaction with α,β-unsaturated aldehydes.

일반 설명5-Isopropyl-1,3-cyclohexanedione is a cyclic 1,3-diketone. It can be prepared by condensation of isobutylideneacetone with ethyl malonate. 5-Isopropyl-1,3-cyclohexanedione on methylation with methyl iodide yields 5-isopropyl-2-methyl-1,3-cyclohexanedione. A multistep-synthesis of 5-isopropyl-1,3-cyclohexanedione involving aldol condensation, Dieckmann-type annulation, ester hydrolysis and decarboxylation is reported.