CAS 4620-70-6 2-(tert-Butylamino)ethanol (HCID 78361)

Substructure search Find similar structures

Basic information

CAS: 4620-70-6
Standard SMILES: CC(C)(C)NCCO
InChIKey: IUXYVKZUDNLISR-UHFFFAOYSA-N
Molecular formula: C6H15NO
Average molar mass: 117.19 g/mol
Monoisotopic mass: 117.1153641

Names & identifiers

Preferred name: 2-(tert-Butylamino)ethanol
IUPAC: 2-(tert-butylamino)ethanol
English name: 2-(tert-Butylamino)ethanol
Molecular formula: C6H15NO
Molecular weight: 117.19

Names & synonyms

2-(tert-Butylamino)ethanol4620-70-6tert-ButylaminoethanolEthanol, 2-[(1,1-dimethylethyl)amino]-DTXSID10444312-((1,1-Dimethylethyl)amino)ethanolEthanol, 2-((1,1-dimethylethyl)amino)-NSC-7843072174ZJW10DTXCID9024431RefChem:84885225-034-5

Show more names

TBMEAAKOS BC-1247t-butylethanolamineTIMTEC-BB SBB007658tert-ButylethanolamineN-TERT-BUTYLETHANOLAMIN

N-tert-Butylethanolamine2-(Tert-Butylamino)Ethan-1-OlEthanol, 2-(tert-butylamino)-N-t-Butylethanolamine2-tert-butylaminoethanolMFCD00002837NSC 784302-(t-butylamino)ethanol

Database identifiers

CAS: 4620-70-6
PubChem CID: 78361
DTXSID: DTXSID1044431
ChEMBL: CHEMBL3188116
UNII: 72174ZJW10
EC Number: 225-034-5
Nikkaji: J150.081C

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 56

Physicochemical properties

Melting point: 41 · 41-43 °C(lit.)
Boiling point: 90 · 90-92 °C25 mm Hg(lit.)
Density: 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
vapor density: 4 · 4 (vs air)
refractive index: 1.4444 · 1.4444 (estimate)
Flash point: 156 °F · 156 °F
storage temp.: 30 °C · Store below +30°C.
pka: 14.81 · 14.81±0.10(Predicted)
form: low melting solid
Appearance: 44 °C · Colorless to off-white 44°C Liquid
InChI: InChI=1S/C6H15NO/c1-6(2,3)7-4-5-8/h7-8H,4-5H2,1-3H3
InChIKey: IUXYVKZUDNLISR-UHFFFAOYSA-N
SMILES: C(O)CNC(C)(C)C
CAS DataBase Reference: 4620 · 4620-70-6(CAS DataBase Reference)
FDA UNII: 72174 ZJW10 · 72174ZJW10

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H312 (90.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.