Methyl cyclopent-1-ene-1-carboxylate

HCID 549129CAS 25662-28-6

기본 정보

표준 SMILES: COC(=O)C1=CCCC1
InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N
분자식: C7H10O2
평균 분자량: 126.15 g/mol
단동위원소 질량: 126.06807956

이름 및 식별자

우선 이름: Methyl cyclopent-1-ene-1-carboxylate
IUPAC: methyl cyclopentene-1-carboxylate
영어명: Methyl 1-cyclopentene-1-carboxylate
분자식: C7H10O2
분자량: 126.15

이름 및 동의어

25662-28-6Methyl cyclopent-1-ene-1-carboxylateDTXSID10338442RefChem:817692DTXCID70289527805-986-3Methyl 1-cyclopentene-1-carboxylatemethyl cyclopent-1-enecarboxylatemethyl cyclopentene-1-carboxylateMFCD00239506Cyclopentene-1-carboxylic acid methyl ester1-Cyclopentene-1-carboxylic acid methyl ester

이름 더 보기

1-(carboxymethoxy)cyclopentadieneMethyl 1-cyclopentenoate1-cyclopentene-1-carboxylate1-(Methoxycarbonyl)cyclopenteneMethyl 1-cyclopentenecarboxylate1-(Methoxycarbonyl)cyclopent-1-ene

1-Cyclopentene-1-carboxylic acid, methyl esterMethyl1-Cyclopentene-1-carboxylatecyclopent-1-enecarboxylic acid methyl esterSCHEMBL44118methylcyclopent-1-enecarboxylateSCHEMBL5806873SCHEMBL6966273S-2-AMINODODECANOIC ACID

데이터베이스 식별자

CAS: 25662-28-6
PubChem CID: 549129
DTXSID: DTXSID10338442
EC Number: 805-986-3
Nikkaji: J553.601D

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 76 · 76-78 °C/9 mmHg (lit.)
밀도: 1.031 g/mL · 1.031 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.4660(lit.)
인화점: 135 °F · 135 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정성 분말 또는 저융점 고체
색상: 흰색에서 연한 노란색
BRN: 2040162 · 2040162
InChI: InChI=1S/C7H10O2/c1-9-7(8)6-4-2-3-5-6/h4H,2-3,5H2,1H3
InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCCC=1

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29162090
hazard_code: Xi
safety_code: 23-24/25
F 고인화성물질: 10-23
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Methyl 1-cyclopentene-1-carboxylate may be used as starting material in the synthesis of pinnaic acid and halichlorine. It undergoes asymmetric oxidative Heck reaction with aryl boronic acids to form coupling products in the presence of chiral NHC (N-heterocyclic carbine)-palladium (II) complex.

일반 설명Methyl 1-cyclopentene-1-carboxylate, a cyclic alkene, is a cyclopentene derivative. It participates in the synthesis of azulene derivatives by initially forming the corresponding cyclopropanol followed by oxy-Cope rearrangement.