2,2,4-트리메틸-1,3-펜탄디올 아이소뷰틸산

Texanol

HCID 6490CAS 25265-77-4

기본 정보

표준 SMILES
CC(C)C(=O)OCC(C)(C)C(O)C(C)C
InChIKey
DAFHKNAQFPVRKR-UHFFFAOYSA-N
분자식
C12H24O3
평균 분자량
216.32 g/mol
단동위원소 질량
216.17254463

개요

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

이름 및 식별자

우선 이름
Texanol
IUPAC
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
현지명
2,2,4-트리메틸-1,3-펜탄디올 아이소뷰틸산
영어명
2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate
분자식
C12H24O3
분자량
216.32

이름 및 동의어

Texanol25265-77-42,2,4-Trimethyl-1,3-pentanediol monoisobutyrateDTXSID5027857RefChem:897547DTXCID501778475NX795246-771-9Chissocizer CS 12CS 12ID6ZZH846YIsobutyraldehyde Tishchenko trimer
이름 더 보기
2,2,4-트리메틸-1,3-펜탄디올모노이소부티레이트2,2,4-트리메틸-1,3-펜탄디올아이소뷰틸산2,2,4-트리메틸-1,3-펜탄디올이소부틸산CS-12(상품명):쿄와놀M(상품명)텍사놀2,2,4-트라이메틸-1,3-프로판산,2-메틸-,모노에스터텍사놀트라이메틸하이드록시펜틸아이소부티레이트2,2,4-트리메틸-1,3-펜탄디올아이소뷰틸산(2,2,4-TRIMETHYL-1,3-PENTANEDIOLIS...2,2,4-트라이메틸-1,3-펜타디올 아이소뷰틸산, 에스터2,2,4-트라이메틸-1,3-프로판산, 2-메틸-, 모노에스터텍사놀Texanol 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
3.1
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
6
무거운 원자 수
15

실험 및 물리화학적 성질

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 · 2건

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

물리화학적 성질

녹는점
-50 °C · -50 °C (lit.)
끓는 점
255 °C · 255 °C (lit.)
밀도
0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
굴절률
1.44 · 1.44-1.442
인화점
244 °C · 244°C
저장 조건
Sealed in dry,Room Temperature

화학적 성질

Clear liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

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)

유해성 정보

Regulatory Information · 5건

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 · 2건

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 · 1건

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

안전 및 보호

Fire Fighting · 2건

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 · 2건

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.

독성 정보

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

Redness.

Redness.

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

안전 데이터

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

화학 및 산업

용도 및 제조

Uses · 2건

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 · 3건

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

응용 분야 · 3건

용도2,2,4-트리메틸-1,3-펜탄디올 아이소뷰틸산코팅에있는 합체를 위해 주로 사용하고, 또한 금, 석탄에있는 부양 대리인을 위해 사용하는; 가소제 등으로서 사용할 수있다.

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

일반 설명2,2,4-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.

상·하류 제품 정보

공급사11 곳

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