트리메틸올에탄

Trimethylolethane

HCID 6502CAS 77-85-0

기본 정보

표준 SMILES
CC(CO)(CO)CO
InChIKey
QXJQHYBHAIHNGG-UHFFFAOYSA-N
분자식
C5H12O3
평균 분자량
120.15 g/mol
단동위원소 질량
120.07864424

이름 및 식별자

우선 이름
Trimethylolethane
IUPAC
2-(hydroxymethyl)-2-methylpropane-1,3-diol
현지명
트리메틸올에탄
영어명
1,1,1-Tris(hydroxymethyl)ethane
분자식
C5H12O3
분자량
120.15

이름 및 동의어

1,1,1-TRIS(HYDROXYMETHYL)ETHANE77-85-0TrimethylolethaneMethriolMetriolPentaglycerineMethyltrimethanolmethaneEthylidynetrimethanolTris(hydroxymethyl)ethane1,1,1-TrimethylolethaneMethyltrimethylolmethane1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-
이름 더 보기
트라이메틸올에테인트리메틸올에탄1,1,1-트리스(하이드록시메틸)에테인1,3-프로페인다이올, 2-(하이드록시메틸)-2-메틸-2-(하이드록시메틸)-2-메틸-1,3-프로페인다이올2,2-다이(하이드록시메틸)프로판올2,2-비스(하이드록시메틸)-1-프로판올2-메틸-2-하이드록시메틸-1, 3-프로페인다이올메틸트라이메틸올메테인에틸리다인트라이메탄올1,1,1-트리스(히드록시메틸)에탄TMETrimet1,1,1-Tri(hydroxymethyl)ethane2-METHYL-2-HYDROXYMETHYL-1,3-PROPANEDIOL
1,1,1-Trimethanolethane1,1,1-Tris(methylol)ethaneEthane, 1,1,1-tris(hydroxymethyl)-5D10NYN23WNSC-65581RefChem:409523201-063-92-(hydroxymethyl)-2-methylpropane-1,3-diol

데이터베이스 식별자

CAS
77-85-0
PubChem CID
6502
DTXSID
DTXSID2026444
UNII
5D10NYN23W
EC Number
201-063-9
Nikkaji
J35.167I

물성

구조 계산 물성

XLogP
-1.2
극성 표면적
60.7 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
8

실험 및 물리화학적 성질

PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesDensity
Density1.210 g/cu cm at 20 °C
Color/Form · 2건

White powder or needles from alcohol

Colorless crystals

Solubility · 3건

Miscible in water and ethanol; insoluble in diethyl ether and benzene; very soluble in acetic acid

Soluble in water and ethanol

In water, 140 g per 100 g at 25 °C

Boiling Point · 2건

283 °C

BP: 137 °C at 15 mm Hg

물리화학적 성질

녹는점
193 · 193-195 °C(lit.)
끓는 점
137 °C · 137°C 15mm
밀도
1.0456 · 1.0456 (rough estimate)
굴절률
1.4056 · 1.4056 (estimate)
인화점
160 °C · 160°C
저장 조건
Inert atmosphere,Room Temperature

화학적 성질

white crystalline powder, crystals and/or chunks

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 90.6% (145 of 160) of all reports.

Not Classified

Aggregated GHS information provided per 160 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-

1,3-Propanediol, 2-(hydroxymethyl)-2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl- 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)

Status: Active Update: 24-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22381

1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Fire PotentialCombustible
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesNot Classified

안전 및 보호

Disposal Methods · 1건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of less than 1(SRC), determined from a structure estimation method(2), indicates that 1,1,1-tris(hydroxymethyl)ethane is expected to have very high mobility in soil(SRC). Volatilization of 1,1,1-tris(hydroxymethyl)ethane from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.1X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1,1,1-Tris(hydroxymethyl)ethane is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.7X10-6 mm Hg(SRC), determined from a fragment constant method(4). 1,1,1-Tris(hydroxymethyl)ethane, present at 100 mg/L, reached 4 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(5), suggesting that biodegradation in soil is not an important environmental fate process(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of less than 1(SRC), determined from a structure estimation method(2), indicates that 1,1,1-tris(hydroxymethyl)ethane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.1X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). 1,1,1-Tris(hydroxymethyl)ethane is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). According to a classification scheme(5), an estimated BCF of 3.2(SRC), from an estimated log Kow of -0.30(6)and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low. 1,1,1-Tris(hydroxymethyl)ethane, present at 100 mg/L, reached 4 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(8), suggesting that biodegradation in water is not an important environmental fate process(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,1,1-tris(hydroxymethyl)ethane, which has an estimated vapor pressure of 1.7X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 1,1,1-tris(hydroxymethyl)ethane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 30 hours(SRC), calculated from its rate constant of 1.3X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase 1,1,1-tris(hydroxymethyl)ethane may be removed from the air by wet or dry deposition(SRC). 1,1,1-Tris(hydroxymethyl)ethane does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,1,1-tris(hydroxymethyl)ethane can be estimated to be less than 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,1,1-tris(hydroxymethyl)ethane is expected to have very high mobility in soil.

Artificial Pollution Sources · 1건

1,1,1-Tris(hydroxymethyl)ethane's production and use in the manufacture of varnishes, alkyd and polyester resins, as a conditioning agent and synthetic drying oils(1) may result in its release to the environment through various waste streams(SRC).

Environmental Biodegradation · 2건

AEROBIC: 1,1,1-Tris(hydroxymethyl)ethane, present at 100 mg/L, reached 4 percent of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(1). In a study using gas chromatography to monitor substrate disappearance, 1,1,1-tris(hydroxymethyl)ethane, at an initial concentration of 50 ppm, did not biodegrade under aerobic conditions(2).

ANAEROBIC: In a study using gas chromatography to monitor substrate disappearance, 1,1,1-tris(hydroxymethyl)ethane, at an initial concentration of 50 ppm, did not biodegrade under anaerobic conditions(1).

Environmental Bioconcentration · 1건

An estimated BCF of 3.2 was calculated for 1,1,1-tris(hydroxymethyl)ethane(SRC), using an estimated log Kow of -0.30(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for 1,1,1-tris(hydroxymethyl)ethane is estimated as 1.1X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,1,1-tris(hydroxymethyl)ethane is expected to be essentially nonvolatile from water surfaces(2). 1,1,1-Tris(hydroxymethyl)ethane's Henry's Law constant indicates that volatilization from moist soil surfaces is unlikely to occur(SRC). 1,1,1-Tris(hydroxymethyl)ethane is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.7X10-6 mm Hg(SRC), determined from a fragment constant method(3).

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
TY7137500
HS 번호
29054910
safety_code
22-24/25
기존화학 물질
KE-20662

화학 및 산업

용도 및 제조

Uses · 6건

Used to make varnishes, drying oils, and polyesters for polyurethane foams, alkyd surface coatings, lubricants, and hydraulic fluids; Also used as a heat stabilizer for polyvinyl chloride resins; [HSDB]

Painting (Solvents) [Category: Paint]

Conditioning agent; mfr of varnishes, alkyd and polyester resins, synthetic drying oils

Used in the manufacture of alkyd surface coatings and polyester resins (polyurethane foams). Heat stabilizer for polyvinyl chloride resins.

Polyethers are used in ethylene vinyl acetate and polyurethane adhesives.

CHEM INT FOR POLYESTERS FOR POLYURETHANE FOAMS

U.S. Exports · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 5건

2023: 1,000,000 - <2,500,000 lb

(1979) 4.76X10+9 GRAMS (ESTIMATE)

(1981) 4.76X10+9 GRAMS (ESTIMATE)

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#5275]

1,1,1-Tris(hydroxymethyl)ethane is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

Consumer UsesPigment
Industry UsesSurface modifier
응용 분야 · 1건

용도1,1,1-Tris(hydroxymethyl)ethane is an intermediate in the production of alkyd and polyester resins, powder coating resins, synthetic lubricants based on polyol esters, stabilizers for plastics, plasticizers, and pigment coatings. It is used in some phase change materials.

제조 방법 · 1건

생산 방법1,1,1-Tris(hydroxymethyl)ethane (2-hydroxymethyl-2-methyl-1,3-propanediol) is made by aldol condensation of propionaldehyde with formaldehyde, followed by reaction of the intermediate 2,2-bis(hydroxymethyl)propanal with excess formaldehyde in the presence of sodium hydroxide or lime as basic component. The resulting aqueous solution is freed from excess formaldehyde by distillation under pressure and further concentrated. The formate byproduct can be separated by extracting the trimethylolethane from the residue with organic solvents such as 2-propanol or by almost complete removal of the water and dissolving the trimethylolethane in acetone or methanol.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]

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