2-메틸-1,3-프로판디올

2-메틸-1,3-프로판디올 · 메틸프로판다이올 · METHYLPROPANEDIOL · 2-methylpropane-1,3-diol · MP Diol · 2-Methyl-1,3-propanediol (MPO) · MPDIOL(R) · MPDIOL MPD

https://huagongshe.com/ko/chemical/75103

식별자 및 물리적 특성

CAS No.	2163-42-0
분자식	C4H10O2
평균 분자량	90.12 g/mol
단동위원소 질량	90.06807956 g/mol
SMILES	CC(CO)CO
InChIKey	QWGRWMMWNDWRQN-UHFFFAOYSA-N
PubChem CID	75103
ChEMBL	CHEMBL3183047
EC No.	412-350-5
DTXSID	DTXSID3029231
현지명	2-메틸-1,3-프로판디올

화학 및 물리적 성질

XLogP	-0.3
극성 표면적	40.5
수소 결합 공여자 수	2
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	6
형식 전하	0
복잡도	24.7
Polymers	Other Classes -> Alcohols and Polyols, Other
화장품	Cosmetic ingredients (Methylpropanediol) -> CIR (Cosmetic Ingredient Review)Solvent
SpringerMaterials Properties	Density
LogP(분배 계수)	log Kow = 0.24 at 20 °C
냄새	Little or no odor냄새가 거의 없거나 전혀 없음
밀도	1.015 g/ cu cm at 25 °C1.015 g/mL at 25 °C (lit.)
Color/Form	LiquidClear, colorless liquid
용해도	In water, greater than or equal to 3000 mg/L at 25 °C클로로포름(가용성), DMSO(약간 용해됨), 메탄올(약간 용해됨)
인화점	127 °C127 °C (261 °F) - closed cup>230 °F
끓는 점	211 °C123-125 °C/20 mmHg (lit.)
녹는점	-91 °C-91 °C (lit.)
증기 밀도	3.113.2 (vs air)
굴절률	n20/D 1.445(lit.)
저장 조건	Sealed in dry,Room Temperature
pKa(산도 계수)	14.51±0.10(Predicted)
물리적 상태	기름
색상	무색
BRN	1731422
헨리 상수	6.9×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
화장품 원료 기능	용제
InChI	1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
InChIKey	QWGRWMMWNDWRQN-UHFFFAOYSA-N
SMILES	CC(CO)CO
LogP(분배 계수)	-0.740 (est)
NIST	Propane-1,3-diol, 2-methyl-(2163-42-0)
EPA	1,3-Propanediol, 2-methyl- (2163-42-0)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 99.5% (196 of 197) of all reports.Not ClassifiedAggregated GHS information provided per 197 reports by companies from 2 notifications to the ECHA C&L Inventory.This chemical does not meet GHS hazard criteria for 98.9% (187 of 189) of all reports.Aggregated GHS information provided per 189 reports by companies from 4 notifications to the ECHA C&L Inventory.
규제 정보	Chemical: 1,3-Propanediol, 2-methyl-1,3-Propanediol, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-methyl- 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)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/90841,3-Propanediol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	NC Assessments - 2-Methyl-1,3-Propanediol: Health and Environment
유해성 요약	Effects in oral lethal dose studies include diarrhea[RTECS] NOAEL (maternal and developmental toxicity) = 1000 mg/kg-bw/day (based on no effects at the highest dose tested)[EPA ChAMP] May cause irritation[MSDSonline]
EPA Safer Chemical	Chemical: Methyl propanediol
FIFRA 요건	Residues of 2-methyl-1,3-propanediol are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: solvent, surfactant.Residues of 2-methyl-1,3-propanediol are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to animals. Use: solvent, surfactant.Residues of the following chemical substances are exempted from the requirement of a tolerance when used in accordance with good manufacturing practice as ingredients in an antimicrobial pesticide formulation, provided that the substance is applied on a semi-permanent or permanent food-contact surface (other than being applied on food packaging) with adequate draining before contact with food. (a) The following chemical substances when used as ingredients in an antimicrobial pesticide formulation may be applied to: Food-contact surfaces in public eating places, dairy-processing equipment, and food-processing equipment and utensils. 2-Methyl-1,3-propanediol is included on this list. Limit: none.

용도

개요

2-Methyl-1,3-propanediol, MPD, is produced by Arco with an estimated capacity of about 7000 t/a. The process is designed for the production of 1,4-butanediol as an alternative to Reppe technology and the acetoxylation of butadiene. The raw material propylene oxide is isomerized to allyl alcohol in the fifirst step. Hydroformylation of allyl alcohol gives 4- hydroxybutanal (79 %) and 3-hydroxy-2-methylpropanal (11 %). The last step comprises hydrogenation of the n and iso intermediates to the corresponding diols.

용도

β-Hydroxyisobutanol is used as a reagent in the synthesis of pyrazolo[1,5-a]pyridinecarbonyl-substituted spirocyclic piperidine ketals as inhibitors of HCV protein NS4B and of hepatitis C viral replication and their lack of cytotoxicity in human cells.