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Home> Encyclopedia > Hot Product Listed B   > Butanedioic acid,2,3-dihydroxy- (2R,3R)-, 1,4-dibutyl ester
87-92-3 structure

Butanedioic acid,2,3-dihydroxy- (2R,3R)-, 1,4-dibutyl ester

CAS No.:87-92-3
EINECS(EC#): 201-784-9
Molecular Weight:262.29948
Molecular Formula:C12H22O6 (isomer)
Names and Identifiers
Synonyms

(+)-Dibutyl tartrate (+)-Tartaric acid dibutyl ester (2R,3R)-Dibutyl tartrate (2R,3R)-Di-n-butyl tartrate Butanedioic acid,2,3-dihydroxy- [R-(R*,R*)]-, dibutyl ester Butanedioicacid, 2,3-dihydroxy- (2R,3R)-, dibutyl ester (9CI) Dibutyl (+)-L-tartrate Dibutyl (R,R)-tartrate Dibutyl L-(+)-tartrate Dibutyl L-tartrate Dibutyltartrate ENT 396 L-(+)-Tartaric acid dibutyl ester Tartaric acid, dibutyl ester(6CI,7CI,8CI)

Inchi
InChI=1/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m1/s1
InChkey
PCYQQSKDZQTOQG-NXEZZACHSA-N
Canonical Smiles
CCCCOC(=O)C(C(C(=O)OCCCC)O)O
Isomers Smiles
CCCCOC(=O)[C@@H]([C@H](C(=O)OCCCC)O)O
Properties
Appearance
clear colourless to yellowish liquid after melting
Density
1.09
Melting Point
20-22 °C
Boiling Point
182 °C (11 mmHg)
Refractive Index
1.446-1.448
Flash Point
167 °C
HS Code
2918130000
Safety and Handling
Safety Statements
24/25
Specification

The Dibutyl L-(+)-tartrate, with the CAS registry number 87-92-3, is also known as Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-dibutyl ester and Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, dibutyl ester. Its EINECS number is 201-784-9. This chemical's molecular formula is C12H22O6 and formula weight is 262.3. What's more, both its IUPAC name and systematic name are the same which is called Dibutyl 2,3-dihydroxybutanedioate. This chemical is clear colourless to yellowish liquid after melting.

Physical properties about this chemical are: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 13; (6)Polar Surface Area: 71.06 Å2; (7)Index of Refraction: 1.471; (8)Molar Refractivity: 64.18 cm3; (9)Molar Volume: 229.3 cm3; (10)Surface Tension: 42.9 dyne/cm; (11)Density: 1.143 g/cm3; (12)Flash Point: 119.2 °C; (13)Enthalpy of Vaporization: 65.1 kJ/mol; (14)Boiling Point: 320 °C at 760 mmHg; (15)Melting Point: 20-22 °C; (16)Vapour Pressure: 2.66E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOC(=O)C(C(C(=O)OCCCC)O)O
(2)InChI: InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3
(3)InChIKey: PCYQQSKDZQTOQG-UHFFFAOYSA-N

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Precursor and Product
Computational chemical data
  • Molecular Weight:262.29948g/mol
  • Molecular Formula:C12H22O6
  • XLogP3-AA:1.5
  • Exact Mass:262.141638
  • Monoisotopic Mass:262.141638
  • Complexity:227
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.1
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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