Propyl acetoacetate

HCID 74507

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1779-60-8
표준 SMILES: CCCOC(=O)CC(C)=O
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
분자식: C7H12O3
평균 분자량: 144.17 g/mol
단동위원소 질량: 144.07864424

이름 및 식별자

우선 이름: Propyl acetoacetate
IUPAC: propyl 3-oxobutanoate
영어명: ACETOACETIC ACID N-PROPYL ESTER
분자식: C7H12O3
분자량: 144.17

이름 및 동의어

Propyl acetoacetate1779-60-8Propyl 3-oxobutanoateBUTANOIC ACID, 3-OXO-, PROPYL ESTERn-propyl acetoacetateDHP3NNH2R6EINECS 217-223-6NSC-42862AI3-19258DTXSID60170394NSC 42862RefChem:869726

이름 더 보기

3-oxo-butanoicacipropylesterPropyl 3-oxo-butyratePropyl Acetoacetate >Acetoacetic n-propyl ester3-Oxobutanoic acid propyl ester

DTXCID4092885217-223-6Acetoacetic acid n-propyl esterAcetoacetic acid, propyl esterpropylacetoacetateMFCD00059405Acetoacetic Acid Propyl EsterAcetoacetic n-propyl ester

데이터베이스 식별자

CAS: 1779-60-8
PubChem CID: 74507
DTXSID: DTXSID60170394
UNII: DHP3NNH2R6
EC Number: 217-223-6
Nikkaji: J101.362I

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 158 · 158-160 °C(Solv: ethyl ether (60-29-7))
끓는 점: 194 °C · 194 °C
밀도: 1.01 · 1.01
굴절률: 1.42 · 1.4200-1.4240
산도 계수 (pKa): 10.69 · 10.69±0.46(Predicted)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
InChI: 1S/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3
InChIKey: DHGFMVMDBNLMKT-UHFFFAOYSA-N
SMILES: CCCOC(=O)CC(C)=O
LogP: 0.877 · 0.877 (est)

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 (50%): 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 2 reports by companies from 2 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

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

규제 정보

Regulatory InformationChemical: Butanoic acid, 3-oxo-, propyl ester

안전 데이터

wgk: WGK 3
HS 번호: 2918300090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Propyl Acetoacetate is used as a reagent in the synthesis of 3,4-dihydropyrimidin-2(1H)-ones as a novel class of potent and selective A2B adenosine receptor antagonists.