시클로헥실리덴아세트산

2-Cyclohexylideneacetic acid

HCID 96206CAS 1552-91-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C=C1CCCCC1
InChIKey: UKYISVNNIPKTNG-UHFFFAOYSA-N
분자식: C8H12O2
평균 분자량: 140.18 g/mol
단동위원소 질량: 140.08372962

이름 및 식별자

우선 이름: 2-Cyclohexylideneacetic acid
IUPAC: 2-cyclohexylideneacetic acid
현지명: 시클로헥실리덴아세트산
영어명: CYCLOHEXYLIDENE ACETIC ACID
분자식: C8H12O2
분자량: 140.18

이름 및 동의어

2-cyclohexylideneacetic acidRefChem:470950688-892-31552-91-6Cyclohexylideneacetic acidAcetic acid, cyclohexylidene-MFCD01815140Acetic acid, 2-cyclohexylidene-CYCLOHEXYLIDENE ACETIC ACID.DELTA.1,.alpha.-Cyclohexaneacetic acidNSC-59877Cyclohexylidene-acetic acid

이름 더 보기

시클로헥실리덴아세트산Gabapentin 29Gabapentin Impurity 29

Cyclohexylideneacetic acid; NSC 598772-Cyclohexylideneaceticacid2-CyclohexylideneacetCyclohexylidenessigsaureKDW887E3XU2-cyclohexylidene-acetic acidCHEMBL323822SCHEMBL1308184

데이터베이스 식별자

CAS: 1552-91-6
PubChem CID: 96206
DTXSID: DTXSID50165855
ChEMBL: CHEMBL323822
UNII: KDW887E3XU
EC Number: 688-892-3
Nikkaji: J80.226C

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 151

물리화학적 성질

녹는점: 91 °C · 91 °C
끓는 점: 105 · 105-106 °C(Press: 2 Torr)
밀도: 0.9272 g/cm3 · 0.9272 g/cm3(Temp: 25 °C)
저장 조건: Sealed in dry,Room Temperature
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.25 · 4.25±0.41(Predicted)
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.