CAS 2160-93-2 tert-Butyldiethanolamine (HCID 62430)

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Basic information

CAS: 2160-93-2
Standard SMILES: CC(C)(C)N(CCO)CCO
InChIKey: XHJGXOOOMKCJPP-UHFFFAOYSA-N
Molecular formula: C8H19NO2
Average molar mass: 161.24 g/mol
Monoisotopic mass: 161.14157885

Names & identifiers

Preferred name: tert-Butyldiethanolamine
IUPAC: 2-[tert-butyl(2-hydroxyethyl)amino]ethanol
English name: N-tert-Butyldiethanolamine
Molecular formula: C8H19NO2
Molecular weight: 161.24

Names & synonyms

2160-93-2tert-ButyldiethanolamineVUZ7LWS39GDTXSID8029230Ethanol, 2,2'-((1,1-dimethylethyl)imino)bis-Ethanol, 2,2'-[(1,1-dimethylethyl)imino]bis-NSC-525736DTXCID209230RefChem:896553218-480-7N-tert-Butyldiethanolamine2,2'-(tert-Butylimino)diethanol

Show more names

TBDEATIMTEC-BB SBB007657N-tert-ButyliminodiethanolTertiary Butyl Diethanol AmineN-tert-Butyldiethanolamine >2,2'-(TERT-BUTYLIMINO)DIETHANOL

2,2'-(Tert-butylazanediyl)diethanol2-[tert-butyl(2-hydroxyethyl)amino]ethanolN-t-Butyldiethanolamine2,2-(tert-Butylimino)diethanolEINECS 218-480-7MFCD00020584UNII-VUZ7LWS39GN-tert-Butyl-di(2-hydroxyethyl)amine

Database identifiers

CAS: 2160-93-2
PubChem CID: 62430
DTXSID: DTXSID8029230
ChEMBL: CHEMBL3184494
UNII: VUZ7LWS39G
EC Number: 218-480-7
Nikkaji: J208.114H

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 43.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 92.8

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 40 · 40-45 °C(lit.)
Boiling point: 136 · 136-139 °C12 mm Hg(lit.)
Density: 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
vapor pressure: 0.2 · 0.2-0.36Pa at 20-25℃
refractive index: 20 · n20/D 1.4666(lit.)
Flash point: 230 °F · >230 °F
Water Solubility: Completely soluble in water
form: Solid
pka: 14.42 · 14.42±0.10(Predicted)
Specific Gravity: 0.983 · 0.983
color: White to Yellow to Orange
BRN: 1739942 · 1739942
InChI: 1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 2 items

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

Hazard Classes and CategoriesSkin Corr. 1C (37.9%)

Safety data

F: 3
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 2
tsca: TSCA listed
rtecs: KK7178750
ridadr: UN 3259 8/PG 3
hs_code: 2922.19.9690
risk_code: 36/38-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,C
safety_code: 26-36-45-36/37/39
hazard_class

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanol, 2,2'-[(1,1-dimethylethyl)imino]bis-: ACTIVE

Applications · 1 item

DescriptionN-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.