4-벤조일부틸산

delta-Oxobenzenepentanoic acid

HCID 73914

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1501-05-9
표준 SMILES: O=C(O)CCCC(=O)c1ccccc1
InChIKey: SHKWSBAVRQZYLE-UHFFFAOYSA-N
분자식: C11H12O3
평균 분자량: 192.21 g/mol
단동위원소 질량: 192.07864424

이름 및 식별자

우선 이름: delta-Oxobenzenepentanoic acid
IUPAC: 5-oxo-5-phenylpentanoic acid
현지명: 4-벤조일부틸산
영어명: 4-BENZOYLBUTYRIC ACID
분자식: C11H12O3
분자량: 192.21

이름 및 동의어

4-Benzoylbutyric acid1501-05-9Benzenepentanoic acid, delta-oxo-delta-oxobenzenepentanoic acid595CFD21KADTXSID50164469NSC-10139RefChem:97964DTXCID1086960216-113-55-Oxo-5-phenylpentanoic acid5-Oxo-5-phenylvaleric acid

이름 더 보기

4-벤조일부틸산4-BenzoyLAKOS BB-9265TIMTEC-BB SBB007811Ezetimibe Impurity 69Ezetimibe Impuriry 46LABOTEST-BB LT00645576

MFCD00004411Benzenepentanoic acid, .delta.-oxo-4-benzoylbutyrate5-phenyl-5-oxopentanoic acid4-benzoylbutanoic acidHMS1475G03AKOS000813948CS-W004848

데이터베이스 식별자

CAS: 1501-05-9
PubChem CID: 73914
DTXSID: DTXSID50164469
UNII: 595CFD21KA
EC Number: 216-113-5
Nikkaji: J129.471G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 14
형식 전하: 0
복잡도: 205

물리화학적 성질

녹는점: 126 · 126-129 °C(lit.)
끓는 점: 380.8 · 380.8±25.0 °C(Predicted)
밀도: 1.164 · 1.164±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.63 · 4.63±0.10(Predicted)
색상: 미색부터 밝은 베이지까지
수용성: 물에 불용성.
BRN: 641947 · 641947
InChI: InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKey: SHKWSBAVRQZYLE-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(=O)CCCC(=O)O

화학적 성질

off-white to light beige crystalline powder

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 (97.8%): 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 46 reports by companies from 6 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.