基本情報
- 標準SMILES
CC(C)C(=O)OCC(C)(C)C(O)C(C)C- InChIKey
DAFHKNAQFPVRKR-UHFFFAOYSA-N- 分子式
- C12H24O3
- 平均分子量
- 216.32 g/mol
- 単同位体質量
- 216.17254463
概要
2,2,4-trimethyl-1,3-pentanediol monoisobutyrate is a colorless liquid with a mild characteristic odor. Floats on water. (USCG, 1999)
名称と識別子
- 優先名称
- Texanol
- IUPAC
- (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
- 現地名
- イソ酪酸3-ヒドロキシ-2,2,4-トリメチルペンチル (約40%2,2,4-トリメチル-1,3-ペンタンジオール3-モノイソブチラート含む)
- 英語名
- 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
- 分子式
- C12H24O3
- 分子量
- 216.32
名称と別名
名称をさらに表示
データベース識別子
- CAS
25265-77-4、77-68-9- PubChem CID
- 6490
- DTXSID
DTXSID10872295- ChEMBL
CHEMBL3184970- ChEBI
CHEBI:229355- UNII
- 9LJI14453C
- EC Number
- 201-049-2
- Nikkaji
- J36.598J
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 207
実験および物理化学的性質
Density
0.95 at 68 °F (USCG, 1999) - Less dense than water; will float
Relative density (water = 1): 0.95
Flash Point
248 °F (USCG, 1999)
120 °C o.c.
Boiling Point
471 °F at 760 mmHg (USCG, 1999)
255-260 °C
Vapor Pressure
0.0097 [mmHg]
Vapor pressure, Pa at 20 °C: 1.3
物理化学的性質
- 融点
- -50 °C · -50 °C (lit.)
- 沸点
- 255 °C · 255 °C (lit.)
- 比重(密度)
- 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
- 屈折率
- 1.44 · 1.44-1.442
- 闪点
- 244 °C · 244°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- 液体
- 色
- 無色
- 比重
- 0.95 · 0.95
- 臭い (Odor)
- Mild odor
- 水溶解度
- 900 mg/Lで溶けます。 · 水に900mg/Lで溶けます。
- 化粧品成分の機能
- 可塑剤
- InChI
- InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
- InChIKey
- DAFHKNAQFPVRKR-UHFFFAOYSA-N
- SMILES
- C(C)(C)(COC(=O)C(C)C)C(O)C(C)C
- LogP
- 3.2 at · 3.2 at 20℃
- CAS データベース
- 25265 · 25265-77-4(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,2,4-Trimethylpentane-1,3-diol monoisobutyrate (25265-77-4)
化学的性質
化学的特性Clear liquid
安全と法規制
GHS分類
GHS Classification
Warning
H320: Causes eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester
Chemical: Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol
Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol 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)
2,2,4-Trimethylpentane-1,3-diol monoisobutyrate: Does not have an individual approval but may be used under an appropriate group standard
Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Fire Hazards
Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)
Combustible.
Hazards Summary
A minor skin irritant in guinea pigs and minor eye irritant in rabbits; Not sensitizing to guinea pig skin; Increased absolute and relative liver weights with minor histopathological changes (considered adaptive and reversible) observed in sub-chronic oral study of rats; No evidence of reproductive toxicity, developmental toxicity, or teratogenicity in rats; [IUCLID] A skin and eye irritant; [ICSC] A mild eye, nose, and throat irritant; May cause smarting and reddening of the skin if spilled on clothes and not removed; High vapor concentrations may cause mild smarting of the eyes and respiratory system; [CHRIS] May cause irritation; [Sigma-Aldrich MSDS]
Reactivity Profile
2,2,4-TRIMETHYL-1,3-PENTANEDIOL MONOISOBUTYRATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire (USCG, 1999).
Lower Explosive Limit (LEL)
0.62 % at 300 °F (USCG, 1999)
6000 [ppm]
安全と保護具
Fire Fighting
Fire Extinguishing Agents Not to Be Used: Since material is lighter than water and insoluble, fire could be spread by using water in an uncontained area.
Use powder, AFFF, foam, carbon dioxide.
First Aid Measures
Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Protective Action Criteria (PAC)
20 [mg/m3]
210 [mg/m3]
1300 [mg/m3]
毒性情報
Signs and Symptoms
Redness.
Redness.
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UF6000000
- 毒性
- guinea pig,LD,skin,> 20mL/kg (20mL/kg),Kodak Company Reports. Vol. M-158E, Pg. 1981,
- hs_code
- 29156000
- risk_code
- 36/37/38
- 化審法
- (2)-778
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
Uses
Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Mainly used as a coalescing agent in industrial paints and coatings; Used in the chemical, paints, lacquers, and varnishes, and polymers industries; Used as a process regulator, solvent, and coalescing agent; [IUCLID] Also used for architectural and industrial maintenance, as a chemical intermediate, in electrodeposition primers and coatings, floor polishes, high-bake enamels, lithographic and letterpress oil-based inks, as recovery solvent in drilling muds and ore flotation, and as solvent for wood preservatives, cosmetics, and personal care products; [ExPub: TCEQ]
Petroleum Production and Refining [Category: Industry]
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues
Fragrance Ingredients
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester: ACTIVE
Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol: ACTIVE
応用分野
用途溶剤、可塑剤、ラテックス?塗料?接着剤の造膜助剤
使用Intermediate in the manufacture of plasticizers, surfactants, pesticides, and resins.
一般的な説明2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate (TMPD-MIB, texanol), a volatile organic compound (VOC), is an important component found in paints and printing inks. It is utilized as a coalescing agent to reduce the minimal film forming temperature (MFFT) during latex film preparation. Its detection in polypropylene packed food samples has been reported by coupled capillary gas chromatography-mass spectrometry (HRGC-MS). The performance of various dispersant affecting the dispersion of multi-walled carbon nanotube (MWCNT) in texanol has been studied.
上流・下流製品情報
上流原料
サプライヤー11 社
補足説明
定義本品は、次の化学式で表されるエステルである。
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