基本情報
- 標準SMILES
CCC(C)(CCC(C)C)C(=O)O- InChIKey
PKJSRUTWBDIWAR-UHFFFAOYSA-N- 分子式
- C10H20O2
- 平均分子量
- 172.26 g/mol
- 単同位体質量
- 172.14632988
概要
Neodecanoic acid is a colorless liquid. (USCG, 1999)
名称と識別子
- 優先名称
- Neodecanoic acid
- IUPAC
- 2-ethyl-2,5-dimethylhexanoic acid
- 英語名
- 2,5-dimethyl-2-ethylhexanoic acid
- 分子式
- C10H20O2
- 分子量
- 172.26
名称と別名
名称をさらに表示
データベース識別子
- CAS
24353-79-5、26896-20-8- PubChem CID
- 62817
- DTXSID
DTXSID1058341- ChEMBL
CHEMBL3188877- UNII
- RVD8OZJ00D
- EC Number
- 248-093-9
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 37.3 Ų
- 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
- 5
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 152
実験および物理化学的性質
Density
0.92 (USCG, 1999) - Less dense than water; will float
Relative density (water = 1): 0.91
Flash Point
201 °F (USCG, 1999)
94 °C c.c.
Boiling Point
482 to 494 °F at 760 mmHg (USCG, 1999)
243-253 °C
Melting Point
less than 104 °F (USCG, 1999)
-39 °C
Vapor Pressure
0.007 [mmHg]
Vapor pressure, Pa at 50 °C: 29 (calculated)
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Neodecanoic acid is a colorless liquid. (USCG, 1999)
Liquid; CBI
Colorless liquid; [CAMEO]
COLOURLESS LIQUID.
物理化学的性質
- 沸点
- 262.1 · 262.1±8.0 °C(Predicted)
- 比重(密度)
- 0.913 · 0.913±0.06 g/cm3(Predicted)
- 貯蔵温度
- Room Temperature
- 溶解性
- クロロホルム、メタノール
- 外見
- 油
- 酸解離定数(Pka)
- 4.86 · 4.86±0.50(Predicted)
- 色
- 無色透明
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 41.8% (499 of 1195) of reports.
Danger
H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1195 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Neodecanoic acid
Neodecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Neodecanoic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Neodecanoic acid (EC: 248-093-9)
Neodecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Special Hazards of Combustion Products: Flammable toxic gas may be released, if thermally decomposed. (USCG, 1999)
Combustible. Above 94 °C explosive vapour/air mixtures may be formed.
Hazards Summary
Causes eye but not skin irritation in rabbits; Not a skin sensitizer in guinea pigs; Changes in blood chemistry and histopathological changes of the thyroid, liver, and kidney observed in 3-month oral study of rats; No adverse effects observed in 3-generation study of rats at doses up to 1,500 ppm dietary; [IUCLID] A moderate skin and eye irritant in rabbits; [EPA ChAMP: Hazard Characterization] Causes severe skin irritation and serious eye injury; Brief contact can causes second- and third-degree skin burns; Vapors or mist causes severe eye and throat irritation and may cause injury to the eye and lung; [CHRIS] May cause irritation; [ExxonMobil MSDS]
Reactivity Profile
NEODECANOIC ACID is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.
安全と保護具
Fire Fighting
Fire Extinguishing Agents: Water spray, alcohol foam or dry chemical. (USCG, 1999)
Use water spray, foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest.
Rinse and then wash skin with water and soap.
Rinse with plenty of water (remove contact lenses if easily possible).
Do NOT induce vomiting. Seek medical attention if you feel unwell.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable plastic containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
毒性情報
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
用途と製造
Uses
A mixture of di- substituted saturated decanoic acids; Used as a pre-harvest desiccant for onion foliage; [ChemIDplus] Used as an intermediate in the chemical industry; [IUCLID] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Farming (Pesticides) [Category: Industry]
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Neodecanoic acid: ACTIVE
応用分野
使用2,5-Dimethyl-2-ethylhexanoic Acid is used in biological studies to evaluate environmental chemicals for estrogenicity.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
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