HCID98810

6-Oxoheptanoic acid

C7H12O3144.17 g/molCAS 3128-07-2

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IDENTITY

结构与身份

标准SMILES: CC(=O)CCCCC(=O)O
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
分子式: C7H12O3
平均分子量: 144.17 g/mol
单同位素质量: 144.07864424

COMPUTED

结构计算性质

已同步

XLogP: 0.2
极性表面积: 54.4 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 5
重原子: 10
形式电荷: 0
复杂度: 129

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 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

Hazard Classes and Categories

Skin Corr. 1B (100%)；Eye Dam. 1 (88.6%)

ALIASES

名称与别名

共 39 条

5-Acetylvaleric Acid6-Oxoheptanoic acid3128-07-24U902I8QZONSC-167591DTXSID20953322EINECS 221-512-2NSC 167591RefChem:544240DTXCID401381376221-512-2Heptanoic acid, 6-oxo-5-aceto valeric acid6-oxo-heptanoic acidMFCD000514795-Acetylvalericacid6-ketoheptanoic acid6-Oxoheptanoic acid #6-oxo-n-heptanoic acidUNII-4U902I8QZO

REACTIONS

参与反应

28 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID209162

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID238162

uspto-grants-2014_02

作为反应物

uspto-grants-2014_02 · 10.6084/m9.figshare.5104873.v1 · US08642592B2

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HRID280045

uspto-grants-1986_05

作为反应物

uspto-grants-1986_05 · 10.6084/m9.figshare.5104873.v1 · US04587046

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HRID379211

uspto-grants-2001_10

作为反应物

uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06297249B1

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HRID628940

uspto-grants-2016_04

作为反应物

uspto-grants-2016_04 · 10.6084/m9.figshare.5104873.v1 · US09315486B2

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HRID695727

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

作为反应物

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

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HRID834369

Test data from https://doi.org/10.1039/C8SC04228D

作为反应物

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID1004233

uspto-grants-2000_04

作为反应物

uspto-grants-2000_04 · 10.6084/m9.figshare.5104873.v1 · US06048861

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