Butanedioic acid, mono[[4-(hydroxymethyl)phenyl]methyl] ester (9CI) structure

3D Mol Similar

Butanedioic acid, mono[[4-(hydroxymethyl)phenyl]methyl] ester (9CI)

Iupac Name：2-[bis(2-hydroxyethyl)amino]ethanol

CAS No.: 102-71-6

Molecular Weight：149.19

Modify Date.: 2022-03-08 00:35

Request For Quotation

1. Names and Identifiers

1.1 Name: Butanedioic acid, mono[[4-(hydroxymethyl)phenyl]methyl] ester (9CI)
1.2 Synonyms: Butanedioic acid, mono[[4-(hydroxymethyl)phenyl]methyl] ester (9CI)

1.3 CAS No.: 102-71-6

1.4 CID: 7618

1.5 Molecular Formula: C₁₅H₁₇BO₅ (isomer)

1.6 Inchi: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

1.7 InChkey: GSEJCLTVZPLZKY-UHFFFAOYSA-N

1.8 Canonical Smiles: C(CO)N(CCO)CCO

1.9 Isomers Smiles: C(CO)N(CCO)CCO

2. Properties

3.1 Density: 1.42

3.1 Melting point: 21 °C

3.1 Boiling point: 628.852°C at 760 mmHg

3.1 Refractive index: n20/D 1.485(lit.)

3.1 Flash Point: 172.4°C

3.1 Vapour pressure: 0.01 mm Hg ( 20 °C)

3.1 Precise Quality: 149.10500

3.1 PSA: 63.93000

3.1 logP: -1.73470

3. Safety and Handling

4.1 Risk Statements: 36/37/38-36

4.1 Safety Statements: 26-39-36

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 1

4.1 RTECS: KL9275000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 149.19g/mol
Molecular Formula: C_₁₅H_₁₇BO_₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 149.10519334
Monoisotopic Mass: 149.10519334
Complexity: 55.7
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 63.9
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYAAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAACEAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Question & Answer

Greetings sir: how can the pH value be determined when mixing an amount of triethanolamine with potassium nitrate in a solvent containing water and isopropanol? Jan 26 2022
You'd have to use the equation relating pKb and pOH. I'm sure it's in your textbook. But, you will run into the problem that prevents my answering this question. The definition of pH is the negative log of the H+ concentration expressed in molarity. To get molarity you need moles of solute and lite...
What is Triethanolamine? Feb 07 2020
General Description Triethanolamine,or TEA is a viscous, colourless/pale yellow liquid with a weak ammoniacal odour. Triethanolamine is incompatible with copper, copper alloys, galvanised iron, acids, and oxidisers. TEA is both a tertiary amine and a triol. A triol is a molecule with three alcohol ...

8. Realated Product Infomation

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116822-70-9 Butanedioic acid, mono[2,2-bis(hydroxymethyl)butyl] ester

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139745-32-7 Butanedioic acid, mono[1-(hydroxymethyl)-2-(tetradecyloxy)ethyl] ester

389829-40-7 Butanedioic acid, mono[(diethoxyphosphinyl)methyl] ester

93365-24-3 Butanedioic acid, octyl-, mono[(4-sulfophenyl)amide] (9CI)

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