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)

Texanol

HCID 6490CAS 25265-77-4

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

Texanol25265-77-42,2,4-Trimethyl-1,3-pentanediol monoisobutyrateDTXSID5027857RefChem:897547DTXCID501778475NX795246-771-9Chissocizer CS 12CS 12ID6ZZH846YIsobutyraldehyde Tishchenko trimer
名称をさらに表示
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2,2,4-トリメチル-1,3-ペンタンジオールモノ(2-メチルプロパノアート)2,2,4-トリメチル-1,3-ペンタンジオル イソブチレト2,2,4-トリメチル-1,3-ペンタンジオールイソブチレート2,2,4-トリメチル-1,3-ペンタンジオール1-モノイソブチラート (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)2,2,4-トリメチルペンタン-1,3-ジオールモノイソブチラートイソ酪酸トリメチルヒドロキシペンチル2,2,4-トリメチルペンタン-1,3-ジオールモノイソブチラート (別名:テキサノール)2,2,4‐トリメチル‐1,3‐ペンタンジオールモノ(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1-モノイソ酪酸塩2,2,4-トリメチル-1,3-ペンタンジオール-イソ酪酸Texanol ester alcohol2,2,4-TRIMETHYL-1,3-PENTANEDIOL 1-MONOISOBUTYRATEcs121-isobutyrateEster alcohol C12C-12 Alcohol EsterDodecyl Alcohol Ester
Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediolPropionic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediolTrimethyl hydroxypentyl isobutyrate77-68-93-Hydroxy-2,2,4-trimethylpentyl isobutyratePropanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoateIsobutyraldehyde trimer

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

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Organic Compounds
FragrancesFragrance Ingredient (Propanoic acid, 2-_methyl-_, monoester with 2,_2,_4-_trimethyl-_1,_3-_pentanediol) -> IFRA transparency List
LogP3.47
PlasticizersPlasticizer
Density · 2 件

0.95 at 68 °F (USCG, 1999) - Less dense than water; will float

Relative density (water = 1): 0.95

SolubilitySolubility in water, g/100ml: 2

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

化学的性質

化学的特性Clear liquid

安全と法規制

GHS分類

GHS Classification · 3 件

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 · 5 件

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.

Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol: Human health tier I assessment
Fire Hazards · 2 件

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.

Health HazardsExposure can cause mild irritation of eyes, nose and throat. (USCG, 1999)
Hazards Summary · 1 件

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]

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

安全と保護具

Fire Fighting · 2 件

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 · 2 件

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.

First AidGet medical attention.
Spillage DisposalDo NOT let this chemical enter the environment. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.

毒性情報

Exposure RoutesThe substance can be absorbed into the body by inhalation of its aerosol and by ingestion.
Signs and Symptoms · 2 件

Redness.

Redness.

ICSC Environmental DataThe substance is harmful to aquatic organisms.
Toxicity DataLC (rat) > 3,500 mg/m3/6hr

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

化学と産業

用途と製造

Uses · 2 件

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]

U.S. Production2023: 100,000,000 - <500,000,000 lb
Consumer UsesSolvent
Industry UsesAbrasives
Household ProductsInformation on 418 consumer products that contain [2,2,4-Trimethyl-1,3-pentanediol mono (2-methylpropanoiate)] in the following categories is provided:
Use Classification · 3 件

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

応用分野 · 3 件

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

サプライヤー11 社

艾吉析科技(上海)有限公司17717235263 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]

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。

関連反応

6 件

関連ノート

読み込み中…