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

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
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

5. Computational chemical data
  • Molecular Weight: 149.19g/mol
  • Molecular Formula: C15H17BO5
  • 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
8. Realated Product Infomation