结构:CC(C)(C)CCC(=O)O
HCID14237

4,4-Dimethylpentanoic acid

C7H14O2130.18 g/molCAS 1118-47-4

IDENTITY

结构与身份

标准 SMILES
CC(C)(C)CCC(=O)O
InChIKey
HMMSZUQCCUWXRA-UHFFFAOYSA-N
分子式
C7H14O2
平均分子量
130.18 g/mol
单同位素质量
130.09937969

COMPUTED

结构计算性质

已同步
XLogP
1.8
极性表面积
37.3 Ų
氢键供体
1
氢键受体
2
可旋转键
3
重原子
9
形式电荷
0
复杂度
100

GHS

GHS 分类

来源:PubChem
GHS Classification

Danger

H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (60%): 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, P305+P354+P338, P317, 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 5 reports by companies from 4 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 (60%);Eye Dam. 1 (40%);Eye Irrit. 2 (60%);STOT SE 3 (60%)

USES

用途与制造

来源:PubChem
General Manufacturing Information

Pentanoic acid, 4,4-dimethyl-: INACTIVE

ALIASES

名称与别名

41
4,4-dimethylpentanoic acid1118-47-4Pentanoic acid, 4,4-dimethyl-DTXSID30880579RefChem:507455DTXCID309844827-415-7Neoheptanoic acid4,4-dimethyl valeric acid4,4-dimethyl-pentanoic acidMFCD001016134,4-DIMETHYLVALERIC ACIDNSC-654544,4-DIMETHYLPENTANOICACIDC6-8-Neocarboxylic acidsJN8N5LSU6JNCIOpen2_0029644,4-dimethyl pentanoic acidSCHEMBL120318SCHEMBL277520

REACTIONS

参与反应

17
HRID207054

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

作为反应物
HRID 207054 方程式

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

查看条件与参与物
HRID305919

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

作为反应物
HRID 305919 方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID937438

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

作为反应物
HRID 937438 方程式

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

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HRID1123899

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物
HRID 1123899 方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID1132497

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物
HRID 1132497 方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

查看条件与参与物