Isobuttersure, Monoester mit 2,2,4-Trimethylpentan-1,3-diol

Texanol

HCID 6490CAS 25265-77-4

Grundinformationen

Standard-SMILES
CC(C)C(=O)OCC(C)(C)C(O)C(C)C
InChIKey
DAFHKNAQFPVRKR-UHFFFAOYSA-N
Summenformel
C12H24O3
Durchschnittliche Molmasse
216,32 g/mol
Monoisotopische Masse
216,17254463

Überblick

2,2,4-trimethyl-1,3-pentanediol monoisobutyrate is a colorless liquid with a mild characteristic odor. Floats on water. (USCG, 1999)

Namen und Bezeichner

Bevorzugter Name
Texanol
IUPAC
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
Lokaler Name
Isobuttersure, Monoester mit 2,2,4-Trimethylpentan-1,3-diol
Englischer Name
2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
Summenformel
C12H24O3
Molmasse
216.32

Namen und Synonyme

Texanol25265-77-42,2,4-Trimethyl-1,3-pentanediol monoisobutyrateDTXSID5027857RefChem:897547DTXCID501778475NX795246-771-9Chissocizer CS 12CS 12ID6ZZH846YIsobutyraldehyde Tishchenko trimer
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,1
Polarare Oberfläche (TPSA)
46,5 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
6
Schwere Atome
15

Experimentelle und physikochemische Eigenschaften

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 Einträge

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

Physikochemische Eigenschaften

Schmelzpunkt
-50 °C · -50 °C (lit.)
Siedepunkt
255 °C · 255 °C (lit.)
Dichte
0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
Brechungsindex
1.44 · 1.44-1.442
Flammpunkt
244 °C · 244°C
storage temp.
Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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)

Gefahrenhinweise

Regulatory Information · 5 Einträge

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 Einträge

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 Eintrag

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

Sicherheit und Schutzausrüstung

Fire Fighting · 2 Einträge

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 Einträge

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.

Toxikologische Informationen

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

Redness.

Redness.

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

Sicherheitsdaten

wgk
1
tsca
TSCA listed
hs_code
29156000
RTECS-Nr.
UF6000000
risk_code
36/37/38
Toxizität
guinea pig,LD,skin,> 20mL/kg (20mL/kg),Kodak Company Reports. Vol. M-158E, Pg. 1981,

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

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 Einträge

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

Anwendungen

VerwendenIntermediate in the manufacture of plasticizers, surfactants, pesticides, and resins.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter11 Anbieter

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]

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