HCID80634

4,7-Dioxo-7-phenylheptanoic acid

C13H14O4234.25 g/molCAS 6336-53-4

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IDENTITY

结构与身份

标准SMILES: O=C(O)CCC(=O)CCC(=O)c1ccccc1
InChIKey: DCNLNHPQCXZOHD-UHFFFAOYSA-N
分子式: C13H14O4
平均分子量: 234.25 g/mol
单同位素质量: 234.08920892

COMPUTED

结构计算性质

已同步

XLogP: 0.9
极性表面积: 71.4 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 7
重原子: 17
形式电荷: 0
复杂度: 290

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Eye Dam. 1 (97.5%)

ALIASES

名称与别名

共 33 条

4,7-dioxo-7-phenylheptanoic acid6336-53-4Benzeneheptanoic acid, gamma,zeta-dioxo-PUH46C48B9NSC-395344,7-dioxo-7-phenyl-heptanoic acidNSC39534EINECS 228-719-7gamma,zeta-Dioxobenzeneheptanoic acid4,7-DIOXO-7-PHENYLHEPTANOICACIDBenzeneheptanoic acid, gamma, zeta-dioxo-UNII-PUH46C48B9MLS000085226SCHEMBL1829362CHEMBL1539225DTXSID10212753DCNLNHPQCXZOHD-UHFFFAOYSA-NHexanoic acid, 6-benzoyl-4-oxo-HMS2426H224,7-diketo-7-phenyl-enanthic acid

REACTIONS

参与反应

3 条

uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08846736B2

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uspto-grants-2013_06 · 10.6084/m9.figshare.5104873.v1 · US08470857B2

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uspto-grants-2014_04 · 10.6084/m9.figshare.5104873.v1 · US08686015B2

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