기본 정보
- 표준 SMILES
CC(C)(C)N(CCO)CCO- InChIKey
XHJGXOOOMKCJPP-UHFFFAOYSA-N- 분자식
- C8H19NO2
- 평균 분자량
- 161.24 g/mol
- 단동위원소 질량
- 161.14157885
이름 및 식별자
- 우선 이름
- tert-Butyldiethanolamine
- IUPAC
- 2-[tert-butyl(2-hydroxyethyl)amino]ethanol
- 현지명
- 부틸디에탄올아민
- 영어명
- N-tert-Butyldiethanolamine
- 분자식
- C8H19NO2
- 분자량
- 161.24
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2160-93-2- PubChem CID
- 62430
- DTXSID
DTXSID8029230- ChEMBL
CHEMBL3184494- UNII
- VUZ7LWS39G
- EC Number
- 218-480-7
- Nikkaji
- J208.114H
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 43.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 92.8
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 40 · 40-45 °C(lit.)
- 끓는 점
- 136 · 136-139 °C12 mm Hg(lit.)
- 밀도
- 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
- 증기압
- 0.2 · 0.2-0.36Pa at 20-25℃
- 굴절률
- 20 · n20/D 1.4666(lit.)
- 인화점
- 230 °F · >230 °F
- 수용성
- Completely soluble in water
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.42 · 14.42±0.10(Predicted)
- Specific Gravity
- 0.983 · 0.983
- 색상
- 흰색에서 노란색, 주황색으로
- BRN
- 1739942 · 1739942
- InChI
- 1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3
- InChIKey
- XHJGXOOOMKCJPP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)N(CCO)CCO
- LogP
- -1.6 · -1.6-0.1 at 20℃ and pH7-11
- EPA
- tert-Butyldiethanolamine (2160-93-2)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 61.8% (235 of 380) of all reports.
Danger
H314 (37.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 380 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 24-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27085
t-Butyldiethanolamine: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- KK7178750
- ridadr
- UN 3259 8/PG 3
- HS 번호
- 2922.19.9690
- risk_code
- 36/38-34
- hazard_code
- Xi,C
- safety_code
- 26-36-45-36/37/39
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- 2004-3-2897
- F 고인화성물질
- 3
- Hazard Classifications
- Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
응용 분야
개요N-test-butyl diethanolamine is a tertiary amine that has been shown to have a genotoxic potential. It can be used as a copper complexing agent to measure the copper concentration in solutions. The titration method involves adding N-tert-Butyldiethanolamine to a copper chloride and piperazine solution, followed by diethanolamine titration until the blue color disappears. This process can be used for sample preparation of amines or other compounds with reactive functional groups. N-tert-butyldiethanolamine has been shown to cause genotoxic activity, but only at high concentrations (>1 mM). This agent is also an organic solvent and may react with other chemicals, such as metals, over time. The electrochemical studies show that N-tert-Butyldiethanolamine is a suitable electron donor and will form redox couples with many different metal ions.
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