4-Pentylcyclohexanecarboxylic Acid

HCID 98882CAS 38289-29-1

기본 정보

표준 SMILES: CCCCCC1CCC(C(=O)O)CC1
InChIKey: RVLAXPQGTRTHEV-UHFFFAOYSA-N
분자식: C12H22O2
평균 분자량: 198.3 g/mol
단동위원소 질량: 198.16197994

이름 및 식별자

우선 이름: 4-Pentylcyclohexanecarboxylic Acid
IUPAC: 4-pentylcyclohexane-1-carboxylic acid
영어명: trans-4-Pentylcyclohexanecarboxylic acid
분자식: C12H22O2
분자량: 198.3

이름 및 동의어

4-Pentylcyclohexanecarboxylic acid38792-89-1RefChem:526262690-175-5trans-4-Pentylcyclohexanecarboxylic acid38289-29-14-pentylcyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 4-pentyl-trans-4-n-Pentylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-pentyl-, trans-(1s,4r)-4-pentylcyclohexane-1-carboxylic acidMFCD00466238

이름 더 보기

5HA5DAZLI-1153trans-4-Pentylcyclohtrans-4-Pentylhexahydrobenzoic acid4β-Amylcyclohexane-1α-carboxylic acidrans-4-Pentylcyclohexanecarboxylicacitrans-4-amylcyclohexanecarboxylic acid

4-n-Pentylcyclohexane carboxylic acidMFCD00009964ZLI 1153S86CWG6K6QSCHEMBL503717MLS0000846644-amylcyclohexanecarboxylic acid4-Pentylcyclohexylcarboxylic acid

데이터베이스 식별자

CAS: 38289-29-1、38792-89-1
PubChem CID: 98882
DTXSID: DTXSID10192061
ChEMBL: CHEMBL1375979
UNII: S86CWG6K6Q
EC Number: 626-251-1、690-175-5
Nikkaji: J52.439E、J52.440I、J75.386F

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 14
형식 전하: 0
복잡도: 169

물리화학적 성질

녹는점: 51 · 51-53 °C (lit.)
끓는 점: 295.63 °C · 295.63°C (rough estimate)
밀도: 0.959 · 0.9590 (rough estimate)
굴절률: 1.472 · 1.4720 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 4.94 · 4.94±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-
InChIKey: RVLAXPQGTRTHEV-XYPYZODXSA-N
SMILES: CCCCC[C@@H]1CC[C@H](CC1)C(O)=O

화학적 성질

white fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning