HCID61226

3,3-Diacetoxypropene

1-acetyloxyprop-2-enyl acetate

C7H10O4158.15 g/molCAS 869-29-4

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IDENTITY

结构与身份

标准SMILES: C=CC(OC(C)=O)OC(C)=O
InChIKey: TXECTBGVEUDNSL-UHFFFAOYSA-N
分子式: C7H10O4
平均分子量: 158.15 g/mol
单同位素质量: 158.0579088

COMPUTED

结构计算性质

已同步

XLogP: 0.8
极性表面积: 52.6 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 5
重原子: 11
形式电荷: 0
复杂度: 157

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H314 (97.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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.

HAZARDS

危害信息

来源：PubChem

Regulatory Information

Status: Active Update: 04-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24303

Hazard Classes and Categories

Acute Tox. 2 (100%)；Skin Corr. 1B (97.4%)；Acute Tox. 3 (100%)

Flammable liquids - Category 4；Acute toxicity (Oral) - Category 2；Acute toxicity (Dermal) - Category 2；Acute toxicity (Inhalation: Vapours) - Category 1

REGULATORY

法规信息

来源：PubChem

Regulatory Information

Status: Active Update: 04-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24303

ALIASES

名称与别名

共 53 条

Allylidene diacetate869-29-4Diacetoxypropene3,3-DiacetoxypropeneAllylidene acetateAcrolein diacetateShell 345Shell SD 3451,1-Diacetoxypropene-2SD 345 (ester)2-Propene-1,1-diol, diacetateCaswell No. 706SD-345Allylidene di(acetate)Acrolein, monohydrate, diacetateNSC 7632NSC 450201,1-Diacetoxy-2-propeneEINECS 212-789-05VDZ4FX754

REACTIONS

参与反应

4 条

uspto-grants-1993_11 · 10.6084/m9.figshare.5104873.v1 · US05260316

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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uspto-grants-1994_08 · 10.6084/m9.figshare.5104873.v1 · US05334600

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uspto-grants-1994_09 · 10.6084/m9.figshare.5104873.v1 · US05350761

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