디메틸포름아미드디네오펜틸아세탈

1,1-Bis(2,2-dimethylpropoxy)-N,N-dimethylmethanamine

HCID 78623

기본 정보

CAS: 4909-78-8
표준 SMILES: CN(C)C(OCC(C)(C)C)OCC(C)(C)C
InChIKey: KEXFRBIOHPDZQM-UHFFFAOYSA-N
분자식: C13H29NO2
평균 분자량: 231.37 g/mol
단동위원소 질량: 231.21982917

개요

used for preparation of Fmoc-aminoacyloxybenzyl handles; avoids formation of dimers & racemization; structure given in first source

이름 및 식별자

우선 이름: 1,1-Bis(2,2-dimethylpropoxy)-N,N-dimethylmethanamine
IUPAC: 1,1-bis(2,2-dimethylpropoxy)-N,N-dimethylmethanamine
현지명: 디메틸포름아미드디네오펜틸아세탈
영어명: N,N-DIMETHYLFORMAMIDE DINEOPENTYL ACETAL
분자식: C13H29NO2
분자량: 231.37

이름 및 동의어

N,N-Dimethylformamide dineopentyl acetal4909-78-81,1-bis(2,2-dimethylpropoxy)-n,n-dimethylmethanamineDTXSID30197674N,N-DMFDNPARefChem:822601DTXCID90120165225-536-4N,N-dimethyl-1,1-bis(neopentyloxy)methanamineMethanamine, 1,1-bis(2,2-dimethylpropoxy)-N,N-dimethyl-MFCD00008851[bis(2,2-dimethylpropoxy)methyl]dimethylamine

이름 더 보기

디메틸포름아미드디네오펜틸아세탈N,N-다이메틸폼아마이드 다이네오펜틸 아세탈N,N-디메틸포름아미드디네오펜틸아세탈1,1-DINEOPENTYLOXYTRIMETHYLAMINEDimethylformamide dineopentyl acetal.1,1-dineopentyloxy-n,n-dimethylmethylamineN,N-Dimethyl[bis(neopentyloxy)]methanamineN,N-Dimethylformamide dineopentyl acetal,99%N,N-Dimethylformamide dineopentyl acetal 99%

EINECS 225-536-4SCHEMBL132714dimethylformamide dineopentyl acetal1,1-Bis(2,2-dimethylpropoxy)-N,N,N-trimethylamineAKOS024348866AS-64795N,N-Dimethylformamide Dineopentyl Acetal [for Esterification]C13H29NO2

데이터베이스 식별자

CAS: 4909-78-8
PubChem CID: 78623
DTXSID: DTXSID30197674
UNII: RT5B7WB7QB
EC Number: 225-536-4
Nikkaji: J141.080F

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 21.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 16
형식 전하: 0
복잡도: 171

물리화학적 성질

녹는점: 253.5 ℃ · 253.5℃
끓는 점: 85 · 85-87 °C/10 mmHg (lit.)
밀도: 0.829 g/mL · 0.829 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.412(lit.)
인화점: 125 °F · 125 °F
저장 조건: 0 · Store at 0-5°C
산도 계수 (pKa): 5.24 · 5.24±0.50(Predicted)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
수용성: 물에 노출되면 가수분해됩니다.
BRN: 741992 · 741992
InChI: InChI=1S/C13H29NO2/c1-12(2,3)9-15-11(14(7)8)16-10-13(4,5)6/h11H,9-10H2,1-8H3
InChIKey: KEXFRBIOHPDZQM-UHFFFAOYSA-N
SMILES: C(OCC(C)(C)C)(OCC(C)(C)C)N(C)C

화학적 성질

Colorless to slight yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (97.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationMethanamine, 1,1-bis(2,2-dimethylpropoxy)-N,N-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesFlam. Liq. 3 (97.5%)

안전 데이터

wgk: 3
ridadr: 1993
HS 번호: 29110000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 3
F 고인화성물질: 9-21
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

용도N,N-Dimethylformamide dineopentyl acetal helps in the lactonization of ω-hydroxyacids, giving lactones of up to 16-membered rings. It can be used to convert primary alcohols to alkylating agents for use in the alkylation of thiols. It is used in the esterification of Nα-9-fluorenylmethyloxycarbonylamino acids. It was used in the synthesis of 1,3-dialkyl, benzyl and cyclohexyl barbiturate derivatives. It was used as reagent during the synthesis of L-serine and L-cystine stereospecifically labeled with deuterium at the β-position.