反应SMILES:O=C(O)CCCCCc1ccccc1
HCID79695

6-Phenylhexanoic Acid

C12H16O2192.25 g/molCAS 5581-75-9

IDENTITY

结构与身份

标准SMILES
O=C(O)CCCCCc1ccccc1
InChIKey
JTXZPQIXIXYMDY-UHFFFAOYSA-N
分子式
C12H16O2
平均分子量
192.25 g/mol
单同位素质量
192.11502975

COMPUTED

结构计算性质

已同步
XLogP
3.3
极性表面积
37.3 Ų
氢键供体
1
氢键受体
2
可旋转键
6
重原子
14
形式电荷
0
复杂度
160

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (88.9%): 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 45 reports by companies from 5 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 Irrit. 2 (100%);Eye Irrit. 2A (100%);STOT SE 3 (88.9%)

ALIASES

名称与别名

共 37 条
6-Phenylhexanoic acid5581-75-9Benzenehexanoic acid6-Phenylcaproic acidUNII-43U2R7T4EC43U2R7T4ECNSC 66179NSC-66179DTXSID90204398HEXANOIC ACID, 6-PHENYL-RefChem:105234DTXCID90126889622-564-2JTXZPQIXIXYMDY-UHFFFAOYSA-NMFCD00014381phenyl hexanoic acid6-phenyl-hexanoic acid6-Phenylhexanoic acid, 98%SCHEMBL297997SCHEMBL503837

REACTIONS

参与反应

46
HRID111427

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物
HRID 111427 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID157719

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物
HRID 157719 方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID235214

uspto-grants-1997_01

作为反应物
HRID 235214 方程式

uspto-grants-1997_01 · 10.6084/m9.figshare.5104873.v1 · US05597846

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HRID266183

uspto-grants-1997_07

作为反应物
HRID 266183 方程式

uspto-grants-1997_07 · 10.6084/m9.figshare.5104873.v1 · US05650430

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HRID568903

uspto-grants-1988_03

作为反应物
HRID 568903 方程式

uspto-grants-1988_03 · 10.6084/m9.figshare.5104873.v1 · US04730005

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HRID605819

uspto-grants-2011_03

作为反应物
HRID 605819 方程式

uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07915261B2

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HRID611087

uspto-grants-1999_12

作为反应物
HRID 611087 方程式

uspto-grants-1999_12 · 10.6084/m9.figshare.5104873.v1 · US05998433

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HRID611090

uspto-grants-1999_12

作为反应物
HRID 611090 方程式

uspto-grants-1999_12 · 10.6084/m9.figshare.5104873.v1 · US05998433

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