N-Butyldiethanolamine

HCID 7620CAS 102-79-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCN(CCO)CCO
InChIKey
GVNHOISKXMSMPX-UHFFFAOYSA-N
Molecular formula
C8H19NO2
Average molar mass
161.24 g/mol
Monoisotopic mass
161.14157885

Names & identifiers

Preferred name
N-Butyldiethanolamine
IUPAC
2-[butyl(2-hydroxyethyl)amino]ethanol
English name
2,2'-(Butylimino)diethanol
Molecular formula
C8H19NO2
Molecular weight
161.24

Names & synonyms

N-Butyldiethanolamine102-79-4ButyldiethanolamineEthanol, 2,2'-(butylimino)bis-2,2'-(Butylimino)diethanol2,2'-ButyliminodiethanolButylbis(2-hydroxyethyl)amineN,N-Bis(2-hydroxyethyl)butylamineN-Butyl-2,2'-iminodiethanolN-Butyl-N,N-bis(hydroxyethyl)amineEthanol, 2,2'-(butylimino)di-N-Butyl-N,N-bis(2-hydroxyethyl)amine
Show more names
BIDEBDEATIMTEC-BBSBB00884ButyldiethanolaminTIMTEC-BB SBB008846Butlydiethanolamine2,2'-(Butylimino)diButylaminodiethanolButyliminodiethanol
butyl diethanolamine2,2'-(Butylimino)bisethanolNSC 60214Bis(beta-hydroxyethyl)butylamineDTXSID10443542-(N-Butyl-N-2-hydroxyethylamino)ethanolEINECS 203-055-0BRN 1739642

Database identifiers

CAS
102-79-4
PubChem CID
7620
DTXSID
DTXSID1044354
ChEMBL
CHEMBL3181802
UNII
H963NLD48W
EC Number
203-055-0
Nikkaji
J5.515H

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
43.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
7
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Ethanolamines
SpringerMaterials PropertiesOptical coefficient
Food Contact Substances · 2 items

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical Description · 2 items

Liquid

Colorless to pale yellow liquid with a mild odor; [Taminco MSDS]

Collision Cross Section136.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID1044354]

Physicochemical properties

Melting point
-70 °C · -70 °C (lit.)
Boiling point
273 · 273-275 °C/741 mmHg (lit.)
Density
0.986 g/mL · 0.986 g/mL at 25 °C (lit.)
vapor density
5.5 · 5.5 (vs air)
vapor pressure
1 mm · 1 mm Hg ( 25 °C)
refractive index
20 · n20/D 1.463(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H314 (20.6%): 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 310 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

Hazard information

Regulatory Information · 4 items

Chemical: Ethanol, 2,2'-(butylimino)bis-

Ethanol, 2,2'-(butylimino)bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2,2'-(butylimino)bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17804

Ethanol, 2,2'-(butylimino)bis-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Ethanol, 2,2'-(butylimino)bis-: Environment tier I assessment
Hazards SummaryA mild skin irritant; Corrosive to eyes; No sensitization observed in experimental animals; [Taminco MSDS] See 2-N-Dibutylaminoethanol.
Hazard Classes and Categories · 2 items

Skin Corr. 1B (20.6%)

Eye damage - category 1

Safety data

PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
KK0525000
hs_code
29221980
Toxicity
LD50 orally in Rabbit: 4800 mg/kg

Chemistry & industry

Uses & manufacturing

UsesUsed as an additive; [Taminco MSDS]
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesIntermediate
General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Ethanol, 2,2'-(butylimino)bis-: ACTIVE

Applications · 2 items

UsesN-Butyldiethanolamine (H2bdea, N-n-butyldiethanolamine) has been used in the synthesis of the following complexes (Hdnba = 3,5-dinitrobenzoic acid, Hpta = p-toluic acid, H2tpa = terephthalic acid):new mononuclear [Cu(Hbdea)2]·2Hdnba , dinuclear [Cu2(μ-Hbdea)2(N3)2] and [Cu2(μ-Hbdea)2(pta)2]·2H2O1D polymeric [Cu2(μ-Hbdea)2(μ-tpa)]n·2nH2O copper(II) compoundstetranuclear 3d-4f single-molecule magnet (SMM) complexes

General DescriptionN-Butyldiethanolamine (N-n-butyldiethanolamine) is a tertiary amine. It acts as an N-substituted diethanolamine ligand. It reacts with chromium(II) and lanthanide(III)/rare earth salts (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Y) in the presence of coligands to afford three series of isostructural 1:1 3d(Cr(III))/4f(Ln(III)) coordination cluster compounds.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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