Basic information
- CAS
96149-05-2- Standard SMILES
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C- InChIKey
YZXZAUAIVAZWFN-RBFKZVKLSA-N- Molecular formula
- C24H42O4
- Average molar mass
- 394.6 g/mol
- Monoisotopic mass
- 394.30830982
Names & identifiers
- Preferred name
- bis((1S,2R,5S)-2-isopropyl-5-methylcyclohexyl) succinate
- IUPAC
- bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
- English name
- (1S)-(+)-DIMENTHYL SUCCINATE
- Molecular formula
- C24H42O4
- Molecular weight
- 394.59
Names & synonyms
96149-05-2bis((1S,2R,5S)-2-isopropyl-5-methylcyclohexyl) succinate38VHD3WSH8(+)-Bis(d-menthyl)succinateDimenthyl succinate, (d-menthyl)(1S)-(+)-Dimenthyl succinate, 99%bis((1S,2R,5S)-2-isopropyl-5-methylcyclohexyl)succinate1,4-Bis[(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl] butanedioateButanedioic acid, bis[5-methyl-2-(1-methylethyl)cyclohexyl] ester, [1S-[1alpha(1R*,2S*,5R*),2beta,5alpha]]-(1S)-(+)-DIMENTHYL SUCCINATE(1S)-(+)-Dimenthyl succinatebis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate
Show more names
Butanedioic acid, 1,4-bis[(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl] ester
Database identifiers
- CAS
96149-05-2- PubChem CID
- 11188597
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 467
Physicochemical properties
- Melting point
- 62 · 62-64 °C (lit.)
- Boiling point
- 200 · 200-205 °C/2 mmHg (lit.)
- Density
- 0.9873 · 0.9873 (rough estimate)
- refractive index
- 1.446 · 1.4460 (estimate)
- optical activity
- 20 · [α]20/D +89°, c = 5 in chloroform
- InChI
- 1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3/t17-,18-,19+,20+,21-,22-/m0/s1
- InChIKey
- YZXZAUAIVAZWFN-RBFKZVKLSA-N
- SMILES
- CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C
- LogP
- 8.04 · 8.040 (est)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers2 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海凯睿生物科技有限公司021-5068 3667/17749785980/1029026415; 17749785980 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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