6-Phenylhexanoic Acid 分子结构式
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

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

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

相关反应

47
HRID 111427 反应方程式

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

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HRID 157719 反应方程式

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

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HRID 235214 反应方程式

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

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HRID 266183 反应方程式

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

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HRID 568903 反应方程式

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

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HRID 605819 反应方程式

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

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HRID 611087 反应方程式

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

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HRID 611090 反应方程式

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

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