1-Cyclohexene-1-carboxylic acid

HCID 69470CAS 636-82-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C1=CCCCC1
InChIKey: NMEZJSDUZQOPFE-UHFFFAOYSA-N
분자식: C7H10O2
평균 분자량: 126.15 g/mol
단동위원소 질량: 126.06807956

개요

Cyclohex-1-enecarboxylic acid is an alpha,beta-unsaturated monocarboxylic acid.

이름 및 식별자

우선 이름: 1-Cyclohexene-1-carboxylic acid
IUPAC: cyclohexene-1-carboxylic acid
영어명: 1-Cyclohexene-1-carboxylic acid
분자식: C7H10O2
분자량: 126.15

이름 및 동의어

1-Cyclohexene-1-carboxylic acid636-82-81-Cyclohexenecarboxylic acidcyclohexene-1-carboxylic acidDTXSID20212981RefChem:431638DTXCID50135472Cyclohex-1-enecarboxylic acidcyclohex-1-ene-1-carboxylic acidMFCD00001545Cyclohexenecarboxylic acid1-Cyclohexenylcarboxylic acid

이름 더 보기

CyclohexeneacidRARECHEM AL BO 2318TIMTEC-BB SBB0065891-cyclohexenecarboxylateCyclohexene-1-carboxylica1-cyclohexenecarboxyucacid

1_Cyclohexene_1_carboxylicAcidCHEBI:29565AKOS0062212401-Cyclohexene-1-carboxylic acid, 97%EN300-955692,3,4,5=Tetrahydrobenzoic acid3,4,5,6-Tetrahydrobenzoic AcidFT-0607669

데이터베이스 식별자

CAS: 636-82-8
PubChem CID: 69470
DTXSID: DTXSID20212981
ChEMBL: CHEMBL324173
ChEBI: CHEBI:29565
EC Number: 628-298-3
Nikkaji: J2.212.697K、J36.755I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

녹는점: 35 · 35-39 °C(lit.)
끓는 점: 133 · 133-135 °C14 mm Hg(lit.)
밀도: 1.101 g/mL · 1.101 g/mL at 25 °C(lit.)
굴절률: 1.5 · 1.5
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 에 용해됨클로로포름, 메탄올 (약간 용해됨)
물리적 상태: 결정질 질량 또는 액체
산도 계수 (pKa): 5 · 5.00±0.20(Predicted)
색상: 흰색에서 밝은 노란색
수용성: 물에 용해됩니다(20°C에서 0.7g/L).
BRN: 1905520 · 1905520
InChI: 1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
InChIKey: NMEZJSDUZQOPFE-UHFFFAOYSA-N
SMILES: OC(=O)C1=CCCCC1
NIST: 1 · 1-Cyclohexene-1-carboxylic acid(636-82-8)

화학적 성질

white to light yellow low melting crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (95.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (95.7%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 3
HS 번호: 29162090
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도1-Cyclohexene-1-carboxylic acid is an intermediate in benzoic acid anaerobic decomposition by methanogenic consortium.

일반 설명1-Cyclohexene-1-carboxylic acid was identified as intermediate during the anaerobic decomposition of benzoic acid by a methanogenic consortium.