Texanol

HCID 6490CAS 25265-77-4

Basic information

Standard SMILES
CC(C)C(=O)OCC(C)(C)C(O)C(C)C
InChIKey
DAFHKNAQFPVRKR-UHFFFAOYSA-N
Molecular formula
C12H24O3
Average molar mass
216.32 g/mol
Monoisotopic mass
216.17254463

Overview

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

Names & identifiers

Preferred name
Texanol
IUPAC
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
English name
2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
Molecular formula
C12H24O3
Molecular weight
216.32

Names & synonyms

Texanol25265-77-42,2,4-Trimethyl-1,3-pentanediol monoisobutyrateDTXSID5027857RefChem:897547DTXCID501778475NX795246-771-9Chissocizer CS 12CS 12ID6ZZH846YIsobutyraldehyde Tishchenko trimer
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
6
Heavy atoms
15

Experimental & physicochemical properties

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 items

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

Physicochemical properties

Melting point
-50 °C · -50 °C (lit.)
Boiling point
255 °C · 255 °C (lit.)
Density
0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
refractive index
1.44 · 1.44-1.442
Flash point
244 °C · 244°C
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 3 items

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)

Hazard information

Regulatory Information · 5 items

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 items

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 item

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

Safety & protection

Fire Fighting · 2 items

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 items

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.

Toxicology

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

Redness.

Redness.

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

Safety data

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

Chemistry & industry

Uses & manufacturing

Uses · 2 items

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 items

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

Applications · 5 items

Description2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate) is a volatile organic compound (VOC) being useful in paints and printing inks. As coalescent for latex paints, it finds applications in various fields including coatings, nail care, Printing inks, Solvents for cosmetics and personal care, plasticizers. It is also utilized as a coalescing agent to reduce the minimal film forming temperature (MFFT) during latex film preparation. Study using coupled capillary gas chromatography-mass spectrometry (HRGC-MS) has confirmed its detection in polypropylene packed food samples1. It is also employed in pharma industry. It may be further used in the prepare carbon nanotube (CNT) paste employed in field emission displays (FED).

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

UsesEmployed In pharma industry. As Coalescent for latex paints. Finds applications in Coatings, Nail care, Printing inks, Solvents for cosmetics and personal care, plasticizers.

Uses2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate (texanol) may be used in the prepare carbon nanotube (CNT) paste employed in field emission displays (FED).

General Description2,2,4-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.

Upstream & downstream products

Upstream raw materials

Suppliers11 total

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]

Related reactions

6 records

Linked notes

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