디사이클로헥실아세트산

Dicyclohexylacetic acid

HCID 3661562

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 52034-92-1
표준 SMILES: O=C(O)C(C1CCCCC1)C1CCCCC1
InChIKey: PGGMEZOUAPIYOY-UHFFFAOYSA-N
분자식: C14H24O2
평균 분자량: 224.34 g/mol
단동위원소 질량: 224.17763

이름 및 식별자

우선 이름: Dicyclohexylacetic acid
IUPAC: 2,2-dicyclohexylacetic acid
현지명: 디사이클로헥실아세트산
영어명: Dicyclohexylacetic acid
분자식: C14H24O2
분자량: 224.34

이름 및 동의어

Dicyclohexylacetic acid52034-92-1DTXSID90394783RefChem:337510DTXCID80345643625-968-72,2-dicyclohexylacetic AcidMFCD00075017C14H24O24831AEHexahydro-diphenylessigdicyclohexyl acetic acid

이름 더 보기

디사이클로헥실아세트산Cyclohexaneacetic acid, α-cyclohexyl-

dicyclohexyl-acetic acidDicyclohexylacetic acid 99%SCHEMBL66996Dicyclohexylacetic acid, 99%Dicyclohexylacetic acid, 98+%SCHEMBL2837484a-Cyclohexylcyclohexaneacetic acidPGGMEZOUAPIYOY-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 52034-92-1
PubChem CID: 3661562
DTXSID: DTXSID90394783
EC Number: 625-968-7
Nikkaji: J2.085.287I

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 207

물리화학적 성질

녹는점: 139 · 139-141 °C (lit.)
끓는 점: 353.2 · 353.2±10.0 °C(Predicted)
밀도: 1.04 · 1.040±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 4.81 · 4.81±0.10(Predicted)
물리적 상태: solid
수용성: 물에 난용성.(0.26 g/L) (25°C),
InChI: 1S/C14H24O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,15,16)
InChIKey: PGGMEZOUAPIYOY-UHFFFAOYSA-N
SMILES: OC(=O)C(C1CCCCC1)C2CCCCC2

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Dicyclohexylacetic acid was used in the synthesis of 2,2-dicyclohexyl-1-(4′-methyl)-phenylethanone. It was also used in the synthesis of catena-poly [[trimethyltin (IV)]--2, 2-dicyclohexylacetato-2O: O′].