디펜타에리트리톨
디펜타에리트리톨 · 다이펜타에리스리톨 · 1,3-프로판디올, 2,2-(옥시비스(메틸렌)비스(2-(히드록시메틸))- · 2,2'-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol) · Dipentaerythritoltech · D-PE · D-PE300 · Dipentek
식별자 및 물리적 특성
| CAS No. | 126-58-9 |
|---|---|
| 분자식 | C10H22O7 |
| 평균 분자량 | 254.28 g/mol |
| 단동위원소 질량 | 254.13655304 g/mol |
| SMILES | OCC(CO)(CO)COCC(CO)(CO)CO |
| InChIKey | TXBCBTDQIULDIA-UHFFFAOYSA-N |
| PubChem CID | 31352 |
| ChEMBL | CHEMBL3185131 |
| EC No. | 204-794-1 |
| DTXSID | DTXSID3027039 |
| 현지명 | 디펜타에리트리톨 |
화학 및 물리적 성질
| XLogP | -3.8 |
|---|---|
| 극성 표면적 | 131 |
| 수소 결합 공여자 수 | 6 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 153 |
| Polymers | Other Classes -> Alcohols and Polyols, OtherPlastics -> Other functions -> Other stabiliserPlastics -> Heat stabilisersPlastics -> N.a. |
| 밀도 | 1.33 @ 25 °C/4 °C1.33 @25 °C1.36 g/cm3 (20℃) |
| Color/Form | OFF-WHITE, FREEFLOWING POWDERWhite crystalline compound |
| 용해도 | Solubility at 25 °C in: methanol 0.25 g/100 gethanol 0.07 g/100 gacetone < 0.1 g 100 gbenzene < 0.1 g/100 g.Solubility in water 0.30 g/100 g2.4g/L |
| 녹는점 | 212-220 °C215-218 °C (lit.) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Other SolidDry PowderCBILarge CrystalsOff-white or white solid[HSDB] White powder[MSDSonline] |
| Collision Cross Section | 154.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3027039] |
| Other Experimental Properties | Nonhygroscopic crystallineheat of combustion 7737 kg/mol. |
| 끓는 점 | 356°C |
| 증기압 | <0.00001 hPa (20 °C) |
| 굴절률 | 1.4455 (estimate) |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 13.38±0.10(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 하얀색 |
| pH | 5 (2g/l, H2O, 20℃) |
| 용해도 | 0.29g/100mL(20℃) |
| InChI | 1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2 |
| InChIKey | TXBCBTDQIULDIA-UHFFFAOYSA-N |
| SMILES | O(CC(CO)(CO)CO)CC(CO)(CO)CO |
| LogP(분배 계수) | 1.8 at 23℃ |
| NIST | 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-(126-58-9) |
| EPA | Dipentaerythritol (126-58-9) |
화학적 성질
white crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 99.7% (576 of 578) of all reports.Not ClassifiedAggregated GHS information provided per 578 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[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: 26-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/144611,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-: Environment tier I assessment |
| 유해성 요약 | Considered to be nontoxic[HSDB] May cause irritation[MSDSonline] |
| Hazard Classes and Categories | Not Classified |
| Protective Action Criteria (PAC) | 30 [mg/m3]330 [mg/m3]2000 [mg/m3] |
| Human Toxicity Excerpts | Dipentaerythritol is considered a nontoxic chemical. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| 독성 | LD50 orally in Rabbit: > 2000 mg/kg |
| 관세 코드 | 29094919 |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-12030 |
| 자연 발화 온도 | 370 °C |
| 저장 분류 | 13 - Non Combustible Solids |
| 유해 물질 데이터 | 126-58-9(Hazardous Substances Data) |
용도
개요
Dipentaerythritol, also known as 2,2-[oxybis(methylene)- bis[2-hydroxymethyl]-1,3-propanediol, is a byproduct of pentaerythritol production. Because of its low solubility in water (0.22 g/ 100 g H2O at 20 ℃ and 10.0 g/100 g H2O at 100 ℃) it can be separated from pentaerythritol by fractional crystallization. The yield can be increased by changing the ratio of formaldehyde/ acetaldehyde towards stoichiometric. Adding pentaerythritol before starting the reaction also increases the yield. An effective method is to use acrolein instead of acetaldehyde. Dipentaerythritol can be produced intentionally from pentaerythritol by acid catalysis. Dipentaerythritol is purified as a coproduct by many pentaerythritol producers.
용도
2,2''-(Oxybis(methylene))bis(2-(hydroxymethyl)-propane-1,3-diol) is used in preparation of new type of explosion-proof and flame-retardant tape material for cables.
제조 및 합성 방법
제조 방법
Dipentaerythritol is obtained as a byproduct in the manufacture of pentaerythritol; it is separated by fractional distillation. Dipentaerythritol (DPE) has been prepared from a slurry of Pentaerythritol (PE) in sulfolane catalyzed by a low amount of sulfuric acid and was isolated with 16% yield (72% GPC purity) and 57% isolated selectivity.synthesis of dipentaerythritol from pentaerythritol under acidic conditions