기본 정보
- 표준 SMILES
CCC(CO)(CO)CO- InChIKey
ZJCCRDAZUWHFQH-UHFFFAOYSA-N- 분자식
- C6H14O3
- 평균 분자량
- 134.17 g/mol
- 단동위원소 질량
- 134.09429431
개요
Trimethylolpropane is a primary alcohol.
이름 및 식별자
- 우선 이름
- Trimethylolpropane
- IUPAC
- 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
- 현지명
- 트리메틸롤프로판
- 영어명
- Trimethylolpropane
- 분자식
- C6H14O3
- 분자량
- 134.17
이름 및 동의어
Trimethylolpropane77-99-62-Ethyl-2-(hydroxymethyl)-1,3-propanediol1,1,1-TRIS(HYDROXYMETHYL)PROPANEEthriolHexaglycerineEtriolEttriolTMP (alcohol)Propylidynetrimethanol1,1,1-TrimethylolpropaneEthyltrimethylolmethane
이름 더 보기
2-에틸-2하이드록시메틸-1,3-프로판디올트리메틸롤프로판트리메틸올프로판트라이메틸올프로판1,1,1-트리(히드록시메틸)프로판1,1,1-트리메틸올프로판1,1,1-트리스(히드록시메틸)프로판2-에틸-2-(히드록시메틸)-1,3-프로판디올2-에틸-2-(히드록시메틸)프로판디올TMPTMP(알콜)에트리올에틸트리메틸올메탄트리스(히드록시메틸)프로판프로판, 1,1,1-트리스(히드록시메틸)-헥사글리세린Trimethylol propaneHEXAGLYCEROLTrimethylopropaneTrimethylolpropanTrimethylol
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-Tri(hydroxymethyl)propaneTris(hydroxymethyl)propane2,2-Bis(hydroxymethyl)-1-butanolMethanol, (propanetriyl)tris-2-Ethyl-2-(hydroxymethyl)propanediolPropane, 1,1,1-tris(hydroxymethyl)-DTXSID2026448
데이터베이스 식별자
- CAS
77-99-6- PubChem CID
- 6510
- DTXSID
DTXSID2026448- ChEMBL
CHEMBL3185136- ChEBI
CHEBI:183310- UNII
- 090GDF4HBD
- EC Number
- 201-074-9
- Nikkaji
- J35.936J
물성
구조 계산 물성
- XLogP
- -0.8
- 극성 표면적
- 60.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 60.4
실험 및 물리화학적 성질
Polymers
Other Classes -> Alcohols and Polyols, Other
Plastics -> Heat stabilisers
Plastics -> N.a.
SpringerMaterials PropertiesBoiling point
LogP-0.5
Density1.084 g/cm³
Color/Form
WHITE POWDER OR PLATES
COLORLESS CRYSTALS
Solubility
SOL IN ALL PROP IN WATER, ALCOHOL; INSOL IN BENZENE, CARBON TETRACHLORIDE
Solubility in water at 20 °C: miscible
Flash Point172 °C c.c.
Boiling Point
160 °C @ 5 MM HG
292-297 °C
Melting Point
58 °C
58 °C
Vapor DensityRelative vapor density (air = 1): 4.63
Vapor Pressure0.0000449 [mmHg]
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
물리화학적 성질
- 녹는점
- 56 · 56-58 °C(lit.)
- 끓는 점
- 159 · 159-161 °C2 mm Hg(lit.)
- 밀도
- 1.176 · 1.176
- 증기 밀도
- 4.8 · 4.8 (vs air)
- 증기압
- 1 mm · <1 mm Hg ( 20 °C)
- 굴절률
- 1.485 · 1.4850 (estimate)
- 인화점
- 172 °C · 172 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2 O: · H2O: 0.1 g/mL, 투명
- 산도 계수 (pKa)
- 14.01 · 14.01±0.10(Predicted)
- 물리적 상태
- 플레이크
- 색상
- 하얀색
- 수소이온지수(pH)
- 6.5 · 6.5 (100g/l, H2O, 20℃)(External MSDS)
- 폭발한계
- 2 · 2-11.8%(V)
- 수용성
- 녹는
- BRN
- 1698309 · 1698309
- Henry's Law Constant
- 1.2 · 1.2×106 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 화장품 원료 기능
- 보습제용제
- InChI
- 1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
- InChIKey
- ZJCCRDAZUWHFQH-UHFFFAOYSA-N
- SMILES
- CCC(CO)(CO)CO
- LogP
- -0.975 · -0.975 (est)
- NIST
- 1 · 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-(77-99-6)
- EPA
- Trimethylolpropane (77-99-6)
화학적 성질
Trimethylolpropane is a Colorless, hygroscopic crystals. Soluble in water and alcohol. Combustible.The three primary hydroxyl groups undergo the normal OH group reactions.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 94% (4784 of 5087) of all reports.
Not Classified
Aggregated GHS information provided per 5087 reports by companies from 12 notifications to the ECHA C&L Inventory.
Danger
H360: May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Chemical: 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- 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: 18-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15407
Trimethylolpropane: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-: Human health tier I assessment
Fire HazardsCombustible. Finely dispersed particles form explosive mixtures in air.
Hazards SummaryCauses somnolence and respiratory depression in lethal-dose feeding studies of rats and mice; [RTECS] An eye and respiratory tract irritant; [ICSC] May cause irritation; [MSDSonline]
Chemical DangersReacts violently with strong oxidants.
Hazard Classes and Categories
Not Classified
Reproductive toxicity - Category 1B
Explosive Limits and PotentialExplosive limits , vol% in air: 2.0-11.8
안전 및 보호
Fire FightingUse water spray, powder, alcohol-resistant foam, carbon dioxide.
First Aid Measures
Fresh air, rest.
Remove contaminated clothes. Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth.
Safe StorageSeparated from strong oxidants. Dry. Well closed.
Spillage DisposalPersonal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. Wash away remainder with plenty of water.
Eye PreventionWear safety goggles.
Fire PreventionNO open flames. Closed system, dust explosion-proof electrical equipment and lighting. Prevent deposition of dust.
Inhalation RiskA nuisance-causing concentration of airborne particles can be reached quickly when dispersed.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT DISPERSION OF DUST!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse local exhaust or breathing protection.
Effects of Short Term ExposureMay cause mechanical irritation to the eyes and respiratory tract.
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
Signs and Symptoms
Cough.
Redness.
Cough.
Toxicity DataLC50 (rat) > 850 mg/m3/4h
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- TY6470000
- 독성
- LD50 orally in Rabbit: > 2500 mg/kg
- HS 번호
- 29054100
- safety_code
- 22-24/25
- 기존화학 물질
- KE-13838
- 자연 발화 온도
- 375 °C DIN 51794
- Hazard Classifications
- Repr. 2
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 77-99-6(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used to make varnishes, alkyd resins, polyesters, UV cross linking agents, and esters; Also used in synthetic drying oils, urethane foams and coatings, silicone lube oils, lactone plasticizers, textile finishes, surfactants, epoxidation products, and as a cross-linking agent for spandex fibers; [HSDB] Used to make resins in closed systems; [OECD SIDS: Trimethylolpropane]
Textiles (Fiber & Fabric Manufacturing) [Category: Industry]
CONDITIONING AGENT; MFR OF VARNISHES, ALKYD RESINS; SYNTHETIC DRYING OILS; URETHANE FOAMS & COATINGS; SILICONE LUBE OILS; LACTONE PLASTICIZERS; TEXTILE FINISHES; SURFACTANTS; EPOXIDATION PRODUCTS
CHEM INT FOR POLYESTERS FOR POLYURETHANE FOAMS
CHEM INT FOR POLYESTERS FOR ALKYD SURFACE COATINGS
CHEM INT FOR PLASTICTZERS, EG, THE TRIHEPTANOATE ESTER
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 25,000,000 - <40,000,000 lb
(1979) 1.68X10+10 GRAMS (ESTIMATE)
(1981) 1.62X10+10 GRAMS (ESTIMATE)
Consumer UsesPigment
Industry UsesNot Known or Reasonably Ascertainable
Methods of ManufacturingALDOL CONDENSATION OF N-BUTYRALDEHYDE WITH EXCESS FORMALDEHYDE IN THE PRESENCE OF A BASE CATALYST, EG, SODIUM HYDROXIDE
Household ProductsInformation on 21 consumer products that contain Trimethylolpropane in the following categories is provided:
Use Classification
Plastics -> Polymer Type -> N.a.
Plastics -> Heat stabilisers
General Manufacturing Information
Paint and Coating Manufacturing
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-: ACTIVE
응용 분야
용도Trimethylolpropane acts as a precursor to alkyd resins, high-gloss coatings and ion exchange resins. It is also employed as a multifunctional monomer utilized for the production of coatings, ethoxylated and propoxylated trimethylolpropane derivatives. Further, it serves as a building block in the polymer industry.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: Trimethylolpropane is a primary alcohol. It is used as a precursor for the manufacture of resins including alkyds, saturated polyesters and polyurethanes (polyester polyol and polycarbonate diol).
관련 반응
139건
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