Isopentyldiol (HCID 247470)

이름 및 식별자

우선 이름: Isopentyldiol
IUPAC: 3-methylbutane-1,3-diol
현지명: 이소프렌글리콜
영어명: 3-Methyl-1,3-butanediol
분자식: C5H12O2
분자량: 104.15

이름 및 동의어

3-methylbutane-1,3-diol3-Methyl-1,3-butanediol2568-33-4Isopentyldiol1,3-Butanediol, 3-methyl-isoprene glycol3-hydroxy-3-methylbutanolISOPENTYL DIOLNSC-6208419NOL5474Q3-methyl-1,3-butandiolDTXSID7075395

이름 더 보기

3-메틸-1,3-뷰테인다이올이소프렌글리콜3-메틸-1,3-부타디올아이소펜틸다이올Isopreneglycol1,3-IsopentyldiolMethyl-1,3-butanediol2-Methyl-2,4-butanediol3-Methyl-1,3-butanediol>

XPFCZYUVICHKDS-UHFFFAOYSA-NSC 62084RefChem:792050ISOPENTYLDIOL [INCI]DTXCID1037357459-270-7607-773-9InChI=1/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3

데이터베이스 식별자

CAS: 2568-33-4
PubChem CID: 247470
DTXSID: DTXSID7075395
UNII: 19NOL5474Q
EC Number: 459-270-7、607-773-9
Nikkaji: J208.726J

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 50

실험 및 물리화학적 성질

Cosmetics · 2건

Cosmetic ingredients (Isopentyldiol) -> CIR (Cosmetic Ingredient Review)

Solvent

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 50.86 °C · 50.86°C (estimate)
끓는 점: 203 · 203-205 °C(lit.)
밀도: 0.976 g/mL · 0.976 g/mL at 20 °C(lit.)
증기압: 2.8 hPa · 2.8hPa at 24.85℃
굴절률: 20 · n20/D 1.442
인화점: 105 °C · 105 °C
저장 조건: Sealed in dry,Room Temperature
용해도: Completely miscible in water
물리적 상태: 투명한 액체
산도 계수 (pKa): 14.9 · 14.90±0.29(Predicted)
Specific Gravity: 0.966 · 0.966
색상: 무색 내지 거의 무색
수용성: 1 g/L · 1g/L at 20℃
BRN: 1209241 · 1209241
Henry's Law Constant: 4 · 4.0×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
화장품 원료 기능: 용제
InChI: 1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChIKey: XPFCZYUVICHKDS-UHFFFAOYSA-N
SMILES: CC(C)(O)CCO
LogP: -0.56 at · -0.56 at 20℃
EPA: 1 · 1,3-Butanediol, 3-methyl- (2568-33-4)

화학적 성질

Clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

유해성 정보

Regulatory Information · 3건

Chemical: 1,3-Butanediol, 3-methyl-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 27-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/2333

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Not Classified

독성 정보

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29053995
safety_code: 23-24/25
기존화학 물질: KE-23542
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

UsesCIR ingredient: Isopentyldiol

Use ClassificationCosmetics -> Solvent

General Manufacturing Information1,3-Butanediol, 3-methyl-: ACTIVE

응용 분야

용도3-Methyl-1,3-butanediol is a useful compound in carbon oxygen coupling reactions.

상·하류 제품 정보

상류 원료

하류 제품

4-BroMo-2-메틸부탄-2-올 3,6-디하이드로-4-메틸-2H-피란 메틸(3-)-3-부텐-1-올 메틸알콜 3-hydroxy-3-methylbutyl methanesulfonate

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

추가 설명 · 1건

정의3-methyl-1,3-butanediol (BDO) is a alkanediols. BDO is preferentially dehydrated into two unsaturated alcohol isomers such as 3M2B1ol and 2-methyl-3-buten-2-ol (2M3B2ol) over CeO2 catalyst at 375 °C. It was found that the selectivity to 3-methyl-3-buten-1-ol was increased by the coke deposition over Al2O3 catalysts in the dehydration of 3-methyl-1,3-butanediol at 200 °C[1].

연결된 노트

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이소프렌글리콜

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