트랜스-1,4-시클로헥산디카르복실산모노메틸에스테르

4-(Methoxycarbonyl)cyclohexane-1-carboxylic acid

HCID 296850CAS 1011-85-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1CCC(C(=O)O)CC1
InChIKey: ZQJNPHCQABYENK-UHFFFAOYSA-N
분자식: C9H14O4
평균 분자량: 186.2 g/mol
단동위원소 질량: 186.08920893

이름 및 식별자

우선 이름: 4-(Methoxycarbonyl)cyclohexane-1-carboxylic acid
IUPAC: 4-methoxycarbonylcyclohexane-1-carboxylic acid
현지명: 트랜스-1,4-시클로헥산디카르복실산모노메틸에스테르
영어명: trans-1,4-Cyclohexanedicarboxylic acid monomethyl ester
분자식: C9H14O4
분자량: 186.21

이름 및 동의어

32529-79-64-(methoxycarbonyl)cyclohexane-1-carboxylic acid(1r,4r)-4-(methoxycarbonyl)cyclohexanecarboxylic acidMonomethyl trans-1,4-CyclohexanedicarboxylateDTXSID00905945RefChem:516260DTXCID201335046640-525-8688-950-8927-226-015177-67-01011-85-4

이름 더 보기

트랜스-1,4-시클로헥산디카르복실산모노메틸에스테르trans-4-(Methoxycarbonyl)Methyl trans-1,4-cyclohexanedicarboxylateMonmethyl trans-1,4-cyclohexanedicarboxylateMethyl trans-4-carboxycyclohexane-1-carboxylate4(METHOXY CARBONYL) CYCLOHEXANE CARBOXYLIC ACID4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYL ESTERTRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYLTRANS-4-CARBOMETHOXYCYCLOHEXANE-1-CARBOXYLIC ACID

TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYL ESTERcis-4-(Methoxycarbonyl)cyclohexanecarboxylic acid4-(methoxycarbonyl)cyclohexanecarboxylic acidtrans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid4-Carbomethoxy-cyclohexane-1-carboxylic acid(1r,4r)-4-(methoxycarbonyl)cyclohexane-1-carboxylic acidcis-4-Carbomethoxycyclohexane-1-carboxylic acid4-methoxycarbonylcyclohexanecarboxylic acid

데이터베이스 식별자

CAS: 1011-85-4、15177-67-0、32529-79-6
PubChem CID: 296850
DTXSID: DTXSID00905945
EC Number: 640-525-8、688-950-8、873-225-2、927-226-0
Nikkaji: J1.799.831E、J785.086G

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 126 to · 126.0 to 130.0 °C
끓는 점: 303.1 · 303.1±35.0 °C(Predicted)
밀도: 1.191 · 1.191±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.66 · 4.66±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-
InChIKey: ZQJNPHCQABYENK-LJGSYFOKSA-N
SMILES: [C@@H]1(C(OC)=O)CC[C@@H](C(O)=O)CC1

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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