2-메틸-2-(1-메틸프로필)프로판-1,3-디올

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-

HCID 98076CAS 813-60-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCC(C)C(C)(CO)CO
InChIKey: MSRXHJALEMAKGB-UHFFFAOYSA-N
분자식: C8H18O2
평균 분자량: 146.23 g/mol
단동위원소 질량: 146.13067981

이름 및 식별자

우선 이름: 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-
IUPAC: 2-butan-2-yl-2-methylpropane-1,3-diol
현지명: 2-메틸-2-(1-메틸프로필)프로판-1,3-디올
영어명: 2-methyl-2-(1-methylpropyl)propane-1,3-diol
분자식: C8H18O2
분자량: 146.23

이름 및 동의어

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-2-Methyl-2-(1-methylpropyl)propane-1,3-diol1,3-Propanediol, 2-sec-butyl-2-methyl-EINECS 212-387-5NSC 74471DTXSID30883585EC 212-387-5RefChem:415701DTXCID501021264212-387-5813-60-52-butan-2-yl-2-methylpropane-1,3-diol

이름 더 보기

2-메틸-2-(1-메틸프로필)프로판-1,3-디올2-Methyl-2-sec-butyl-1,3-propanediol2-SEC-BUTYL-2-METHYL-1,3-PROPANEDIOL2-sec-butyl-2-methyl-propane-1,3-diol2-Methyl-2-(1-methylpropyl)propan-1,3-diol2-Methyl-2-(1-methylpropyl)-1,3-propanediol

2-(sec-Butyl)-2-methylpropane-1,3-diol2-(butan-2-yl)-2-methylpropane-1,3-diolNSC744711, 2-sec-butyl-2-methyl-SCHEMBL4528201, 2-methyl-2-(1-methylpropyl)-NSC-74471AKOS022504668

데이터베이스 식별자

CAS: 813-60-5
PubChem CID: 98076
DTXSID: DTXSID30883585
EC Number: 212-387-5
Nikkaji: J193.195D

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 87

물리화학적 성질

녹는점: 53 °C · 53 °C
끓는 점: 92 · 92-97 °C(Press: 0.1 Torr)
밀도: 0.937 · 0.937±0.06 g/cm3(Predicted)
산도 계수 (pKa): 14.51 · 14.51±0.10(Predicted)
EPA: 1 · 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)- (813-60-5)

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334 (95.1%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P354+P338, P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 2 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

Hazard Classes and CategoriesEye Dam. 1 (97.6%)；Resp. Sens. 1 (95.1%)

규제 정보

Regulatory InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

안전 데이터

tsca: TSCA listed
기존화학 물질: KE-24439

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-: ACTIVE

제조 방법

2-methyl-2-(1-methylpropyl)propane-1,3-diol can be made via 2,3-dimethylbutanal by simultaneous aldol addition and Cannizzaro reaction with formaldehyde. The diol itself is not commercially available.