3-하이드록시-2,2-디메틸프로판알

3-Hydroxy-2,2-dimethylpropionaldehyde

HCID 11699CAS 31091-91-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C=O)CO
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
분자식: C5H10O2
평균 분자량: 102.13 g/mol
단동위원소 질량: 102.06807956

이름 및 식별자

우선 이름: 3-Hydroxy-2,2-dimethylpropionaldehyde
IUPAC: 3-hydroxy-2,2-dimethylpropanal
현지명: 3-하이드록시-2,2-디메틸프로판알
영어명: 3-Hydroxy-2,2-dimethylpropanal
분자식: C5H10O2
분자량: 102.13

이름 및 동의어

3-Hydroxy-2,2-dimethylpropanalHydroxypivaldehydeHydroxypivalaldehydePropanal, 3-hydroxy-2,2-dimethyl-2,2-Dimethyl-3-hydroxypropanal2-(Hyroxymethyl)-2-methylpropanalHSDB 5711UNII-6DK0IR9LLREINECS 209-895-42,2-Dimethyl-beta-hydroxypropionaldehydePropionaldehyde, 3-hydroxy-2,2-dimethyl-2-(Hydroxymethyl)isobutyraldehyde

이름 더 보기

3-하이드록시-2,2-디메틸프로판알2,2-Dimethyl-3-hydroxypropionaldehydepentaaldol3-HydroxypivalaldehydepentaldolMainlydiscontinueddimerHydroxytrimethylacetaldehyde3-Hydroxy-2,2-dimethylpropal

3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDEPropanal, 2,2-dimethyl-3-hydroxy-DTXSID90272312-(HYDROXYMETHYL)-2-METHYLPROPANAL3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDE [HSDB]3HydroxypivalaldehydeRefChem:940912,2Dimethyl3hydroxypropanal

데이터베이스 식별자

CAS: 31091-91-5、597-31-9
PubChem CID: 11699
DTXSID: DTXSID9027231
UNII: 6DK0IR9LLR
EC Number: 209-895-4
Nikkaji: J24.168G

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 66.5

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aldehydes

Physical DescriptionLiquid; mp = 30-33 deg C; [MSDSonline]

물리화학적 성질

녹는점: 30 · 30-33 °C
끓는 점: 131.45 °C · 131.45°C (rough estimate)
밀도: 0.9571 · 0.9571 (rough estimate)
굴절률: 1.5 · 1.5000 (estimate)
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), DMSO, 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.25 · 14.25±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
SMILES: C(=O)C(C)(C)CO
NIST: 2 · 2,2-Dimethyl-3-hydroxypropionaldehyde(597-31-9)
EPA: 3 · Propanal, 3-hydroxy-2,2-dimethyl- (597-31-9)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Hazards SummaryCauses general anesthesia in lethal-dose studies of rats (oral and intraperitoneal routes); [RTECS] An eye irritant; [MSDSonline]

Hazard Classes and CategoriesEye Irrit. 2A (97.7%)

독성 정보

Adverse EffectsNeurotoxin - Other CNS neurotoxin

안전 데이터

tsca: TSCA listed
HS 번호: 2912490090
기존화학 물질: KE-20459
유해 물질 데이터: 597-31-9(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 2건

Used as a captive chemical intermediate; [HSDB]

CAPTIVE CHEM INT (POSSIBLY IN PRODN OF NEOPENTYL GLYCOL)

U.S. Exports · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 2건

(1977) AT LEAST 4.5X10+9 G (CAPTIVE PRODN)

(1981) No Data

Methods of ManufacturingALDOL CONDENSATION OF ISOBUTYRALDEHYDE WITH FORMALDEHYDE

General Manufacturing InformationPropanal, 3-hydroxy-2,2-dimethyl-: ACTIVE

응용 분야

용도3-Hydroxy-2,2-dimethylpropanal is used to prepare 4,1-benzoxazepines as squalene synthase inhibitors and their inhibition of cholesterol synthesis. It is also used to prepare chiral cyanohydrins.