Allyl acetoacetate (HCID 70701)

이름 및 식별자

우선 이름: Allyl acetoacetate
IUPAC: prop-2-enyl 3-oxobutanoate
현지명: 아세트초산알릴
영어명: (2-Propenyl) 3-oxobutanoate
분자식: C7H10O3
분자량: 142.15

이름 및 동의어

Allyl acetoacetate1118-84-9Allyl acetylacetateAcetoacetic acid, allyl esterButanoic acid, 3-oxo-, 2-propenyl esterUNII-8HX066J62PAI3-049778HX066J62PEINECS 214-269-9NSC-24280Acetylacetic acid, allyl esterDTXSID40149740

이름 더 보기

아세트초산알릴알릴아세토Allyl 3-oxobutanoateAC-ALLYLAllyl 3-oxo-butyrateAllylacetoacetate,98%Allyl Acetoacetate >Acetessigsureallylester2-PROPENYL ACETOACETATE

EC 214-269-9NSC 24280Allyl 3oxobutanoateRefChem:110856DTXCID4072231Butanoic acid, 3oxo, 2propenyl ester214-269-9AXLMPTNTPOWPLT-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 1118-84-9
PubChem CID: 70701
DTXSID: DTXSID40149740
UNII: 8HX066J62P
EC Number: 214-269-9
Nikkaji: J101.267C

물성

구조 계산 물성

XLogP: 0.6
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: 149

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesOptical coefficient

Vapor Pressure1.0 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: -70 °C · -70 °C
끓는 점: 194 · 194-195 °C737 mm Hg(lit.)
밀도: 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
증기압: 0.2 hPa · 0.2 hPa (20 °C)
굴절률: 20 · n20/D 1.439(lit.)
인화점: 75 °C · 75 °C
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 48 g/L · 48g/L
산도 계수 (pKa): 10.53 · 10.53±0.46(Predicted)
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
수소이온지수(pH): 3.7 · 3.7 (48g/l, H2O, 20℃)
폭발한계: 1.15 % · 1.15%(V)
수용성: 50 g/L · 50g/L(20℃)
BRN: 1758569 · 1758569
Henry's Law Constant: 1.2 · 1.2×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
InChIKey: AXLMPTNTPOWPLT-UHFFFAOYSA-N
SMILES: O(CC=C)C(=O)CC(=O)C
LogP: 0.146 at · 0.146 at 27℃
NIST: 3 · Butanoic acid, 3-oxo-, 2-propenyl ester(1118-84-9)

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (57.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P262, P264, P270, P280, P301+P316, P301+P317, P302+P352, P316, P321, P330, P332+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Butanoic acid, 3-oxo-, 2-propenyl ester

Status: Cease Manufacture Update: 09-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12439

Allyl acetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; Toxic by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See Methyl acetoacetate.

Hazard Classes and CategoriesAcute Tox. 3 (57.5%)

안전 데이터

wgk: 1
ridadr: UN 2810 6.1/PG 3
독성: LD50 orally in Rabbit: 259 mg/kg LD50 dermal Rat 266 mg/kg
HS 번호: 29183000
risk_code: 22-24-38
hazard_code: T
safety_code: 36/37-45-36/37/39-28A
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10-23
자연 발화 온도: 300 °C
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 OralSkin Irrit. 2
스토리지 클래스: 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects