4,4-ジメチルペンタン酸

4,4-Dimethylpentanoic acid

HCID 14237

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1118-47-4
標準SMILES: CC(C)(C)CCC(=O)O
InChIKey: HMMSZUQCCUWXRA-UHFFFAOYSA-N
分子式: C7H14O2
平均分子量: 130.18 g/mol
単同位体質量: 130.09937969

名称と識別子

優先名称: 4,4-Dimethylpentanoic acid
IUPAC: 4,4-dimethylpentanoic acid
現地名: 4,4-ジメチルペンタン酸
英語名: 4,4-DIMETHYLPENTANOIC ACID
分子式: C7H14O2
分子量: 130.18

名称と別名

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 ACID

名称をさらに表示

4,4-ジメチルペンタン酸4,4-ジメチル吉草酸4,4-dimethylpentanoic acid(SALTDATA: FREE)

NSC-654544,4-DIMETHYLPENTANOICACIDC6-8-Neocarboxylic acidsJN8N5LSU6JNCIOpen2_0029644,4-dimethyl pentanoic acidSCHEMBL120318SCHEMBL277520

データベース識別子

CAS: 1118-47-4、33113-10-9、95823-36-2
PubChem CID: 14237
DTXSID: DTXSID30880579
ChEMBL: CHEMBL4873436
ChEBI: CHEBI:180005
UNII: JN8N5LSU6J
EC Number: 827-415-7
Nikkaji: J421.561C

物性

構造計算による物性

XLogP: 1.8
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 100

物理化学的性質

融点: 81.5 · 81.5-82 °C
沸点: 210.1 °C · 210.1°C (estimate)
比重(密度): 0.9221 · 0.9221 (rough estimate)
屈折率: 1.4078 · 1.4078 (estimate)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 1 · pK1:4.79 (18°C)
外見: liquid
色: Clear, colourless
InChI: InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey: HMMSZUQCCUWXRA-UHFFFAOYSA-N
SMILES: C(O)(=O)CCC(C)(C)C
EPAの化学物質情報: 4 · 4,4-Dimethylpentanoic acid (1118-47-4)

安全と法規制

GHS分類

GHS Classification · 5 件

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.