기본 정보
- CAS
2425-41-4- 표준 SMILES
OCC1(CO)COC(c2ccccc2)OC1- InChIKey
DHWCGYXHBIWIPM-UHFFFAOYSA-N- 분자식
- C12H16O4
- 평균 분자량
- 224.25 g/mol
- 단동위원소 질량
- 224.10485899
이름 및 식별자
- 우선 이름
- Mono-o-benzylidinepentaerythritol
- IUPAC
- [5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol
- 현지명
- 5,5-비스(히드록시메틸)-2-페닐-1,3-디옥산
- 영어명
- 5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane
- 분자식
- C12H16O4
- 분자량
- 224.25
이름 및 동의어
2425-41-45,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxaneMonobenzalpentaerythritolMono-benzalpentaerythritolm-DIOXANE-5,5-DIMETHANOL, 2-PHENYL-1,3-Dioxane-5,5-dimethanol, 2-phenyl-2-Phenyl-1,3-dioxane-5,5-dimethanolMono-o-benzylidinepentaerythritolBRN 01547552-Phenyl-m-dioxane-5,5-dimethanolNSC 4828045KS02OV17
이름 더 보기
5,5-비스(히드록시메틸)-2-페닐-1,3-디옥산O,O'-BENZYLIDENEPENTAERYTHRITOL2-phenyl-m-dioxane-5-dimethanol5,5-Bis(hydroxymethyl)-2-phenyl-11,3-Dioxane-5,5-dimethanol, 2-phenyl- (9CI)
NSC-48280DTXSID701789474-19-00-01020 (Beilstein Handbook Reference)(5-HYDROXYMETHYL-2-PHENYL-(1,3)DIOXAN-5-YL)METHANOL(5-hydroxymethyl-2-phenyl-[1,3]dioxan-5-yl)methanolRefChem:819252DTXCID301014381,3-Dioxane-5,5-dimethanol, 2-phenyl-(9CI)
데이터베이스 식별자
- CAS
2425-41-4- PubChem CID
- 17042
- DTXSID
DTXSID70178947- UNII
- 45KS02OV17
- EC Number
- 683-720-3
- Nikkaji
- J962.053B
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 58.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 199
물리화학적 성질
- 녹는점
- 135 °C · 135 °C
- 끓는 점
- 325.65 °C · 325.65°C (rough estimate)
- 밀도
- 1.1697 · 1.1697 (rough estimate)
- 굴절률
- 1.513 · 1.5130 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 14.27 · 14.27±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- InChI
- InChI=1S/C12H16O4/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2
- InChIKey
- DHWCGYXHBIWIPM-UHFFFAOYSA-N
- SMILES
- O1CC(CO)(CO)COC1C1=CC=CC=C1
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- rtecs
- JH0300000
- HS 번호
- 2932.99.7000
화학 및 산업
제조 방법
To a flask containing a solution of 136.0 gm (1.0 mole) of pentaerythritol in 1 liter of water (25-29°C) is added 5.0 ml of concentrated hydrochloric acid and then 106 gm (1.0 mole) of benzaldehyde is dropwise added (approx. 2 - 3 hr). The mixture is stirred for 3-5 hr and then the precipitated product is filtered, recrystallized from 1500 ml of slightly alkaline water ( N a 2C03) , filtered, and dried. The product is again recrystallized from toluene (1.3-1.5 liters) to afford 175 gm (80%), m.p. 133.5°C.
공급사46 곳
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