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)
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) · テキサノール · 2,2,4-トリメチル-1,3-ペンタンジオール2-メチルプロパノアート · 2,2,4-トリメチル-1,3-ペンタンジオールモノイソブチラート · 2-メチルプロパン酸と2,2,4-トリメチル-1,3-ペンタンジオールのエステル · イソ酪酸と2,2,4-トリメチル-1,3-ペンタンジオールのエステル · イソブチラルデヒドチシェンコ三量体 · 2,2,4-トリメチル-1,3-ペンタンジオ-ルモノイソブチレ-ト
識別子と物理属性
| CAS No. | 25265-77-4 |
|---|---|
| 分子式 | C12H24O3 |
| 平均分子量 | 216.32 g/mol |
| 単同位体質量 | 216.17254463 g/mol |
| SMILES | CC(C)C(=O)OCC(C)(C)C(O)C(C)C |
| InChIKey | DAFHKNAQFPVRKR-UHFFFAOYSA-N |
| PubChem CID | 6490 |
| ChEMBL | CHEMBL3184970 |
| ChEBI | CHEBI:229355 |
| EC No. | 201-049-2 |
| DTXSID | DTXSID10872295 |
| 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) |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 46.5 |
| 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 |
| 物質分類 | Other Classes -> Other Organic Compounds |
| 香料 | Fragrance Ingredient (Propanoic acid, 2-_methyl-_, monoester with 2,_2,_4-_trimethyl-_1,_3-_pentanediol) -> IFRA transparency List |
| LogP（分配係数） | 3.47 |
| Plasticizers | Plasticizer |
| 密度 | 0.95 at 68 °F (USCG, 1999) - Less dense than waterwill floatRelative density (water = 1): 0.950.95 g/mL at 25 °C (lit.) |
| 溶解度 | Solubility in water, g/100ml: 2水に900mg/Lで溶けます。 |
| 引火点 | 248 °F (USCG, 1999)120 °C o.c.244°C |
| 沸点 | 471 °F at 760 mmHg (USCG, 1999)255-260 °C255 °C (lit.) |
| 融点 | -50 °C-50 °C (lit.) |
| 蒸気密度 | Relative vapor density (air = 1): 7.5 |
| 臭気閾値 | Odor Threshold Low: 0.06 [ppm] |
| 蒸気圧 | 0.0097 [mmHg]Vapor pressure, Pa at 20 °C: 1.3 |
| 屈折率 | 1.44-1.442 |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 液体 |
| 色 | 無色 |
| 比重 | 0.95 |
| 臭い | Mild odor |
| 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（分配係数） | 3.2 at 20℃ |
| CAS データベース | 25265-77-4(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,2,4-Trimethylpentane-1,3-diol monoisobutyrate (25265-77-4) |
化学的特性
Clear liquid
安全性と法規制
| GHS 分類 | WarningH320: 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) |
|---|---|
| 規制情報 | Chemical: Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl esterChemical: Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediolPropanoic 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 standardPropanoic 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. |
| その他の安全情報 | IMAP assessments - Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol: Human health tier I assessment |
| 火災危険 | 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. |
| 健康有害性 | Exposure can cause mild irritation of eyes, nose and throat. (USCG, 1999) |
| 有害性の概要 | A minor skin irritant in guinea pigs and minor eye irritant in rabbitsNot sensitizing to guinea pig skinIncreased absolute and relative liver weights with minor histopathological changes (considered adaptive and reversible) observed in sub-chronic oral study of ratsNo evidence of reproductive toxicity, developmental toxicity, or teratogenicity in rats[IUCLID] A skin and eye irritant[ICSC] A mild eye, nose, and throat irritantMay cause smarting and reddening of the skin if spilled on clothes and not removedHigh vapor concentrations may cause mild smarting of the eyes and respiratory system |
用途
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.