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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 207
실험 및 물리화학적 성질
Density
0.95 at 68 °F (USCG, 1999) - Less dense than water; will float
Relative density (water = 1): 0.95
Flash Point
248 °F (USCG, 1999)
120 °C o.c.
Boiling Point
471 °F at 760 mmHg (USCG, 1999)
255-260 °C
Vapor Pressure
0.0097 [mmHg]
Vapor pressure, Pa at 20 °C: 1.3
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
- 물리적 상태
- 액체
- 색상
- 무색의
- Specific Gravity
- 0.95 · 0.95
- 냄새
- Mild odor
- 수용성
- 900 mg/L에 · 물 900mg/L에 용해됩니다.
- 화장품 원료 기능
- 가소제
- 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
- 3.2 at · 3.2 at 20℃
- EPA
- 2 · 2,2,4-Trimethylpentane-1,3-diol monoisobutyrate (25265-77-4)
화학적 성질
Clear liquid
안전 및 규제
GHS 분류
GHS Classification
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
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.
Fire Hazards
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.
Hazards Summary
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]
Reactivity Profile
2,2,4-TRIMETHYL-1,3-PENTANEDIOL MONOISOBUTYRATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. 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).
Lower Explosive Limit (LEL)
0.62 % at 300 °F (USCG, 1999)
6000 [ppm]
안전 및 보호
Fire Fighting
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
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.
Protective Action Criteria (PAC)
20 [mg/m3]
210 [mg/m3]
1300 [mg/m3]
독성 정보
Signs and Symptoms
Redness.
Redness.
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
- safety_code
- 24/25
- 기존화학 물질
- KE-24891
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Uses
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]
Use Classification
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
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester: ACTIVE
Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol: ACTIVE
응용 분야
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.
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