3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

HCID 274491CAS 306935-15-9

기본 정보

표준 SMILES: COC(=O)C1CCC(C)(C(=O)O)C1(C)C
InChIKey: VFNNTVXOZWMVGX-UHFFFAOYSA-N
분자식: C11H18O4
평균 분자량: 214.26 g/mol
단동위원소 질량: 214.12050906

이름 및 식별자

우선 이름: 3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
IUPAC: 3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
영어명: 3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
분자식: C11H18O4
분자량: 214.26

이름 및 동의어

306935-15-93-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid3-(methoxycarbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl esterF1901-001226252-15-3NSC120555Maybridge1_004299SCHEMBL986291F0848-0107HMS553L11

이름 더 보기

AKOS BBS-00000075IFLAB-BB F1901-00121,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, 3-methyl ester

DTXSID30298099VFNNTVXOZWMVGX-UHFFFAOYSA-NSMSSF-05328951,3-Cyclopentanedicarboxylicacid, 1,2,2-trimethyl-, 3-methyl esterMFCD00729045SBB038027STL511056AKOS000267946

데이터베이스 식별자

CAS: 306935-15-9
PubChem CID: 274491
DTXSID: DTXSID30298099
EC Number: 150-734-1
Nikkaji: J1.420.502K

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 295

물리화학적 성질

녹는점: 62 · 62-64
끓는 점: 295.4 · 295.4±33.0 °C(Predicted)
밀도: 1.096 · 1.096±0.06 g/cm3(Predicted)
산도 계수 (pKa): 4.74 · 4.74±0.60(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2916399090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl ester is used as a reactant in the preparation of isothiazolylidene containing compounds as therapeutic cannabinoid receptor ligands.