(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate
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Basic information
- CAS
133676-09-2- Standard SMILES
CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](C)CCCCCC)cc2)cc1- InChIKey
PLGPDUBTEHIWRH-JOCHJYFZSA-N- Molecular formula
- C28H38O5
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.27192431
Names & identifiers
- Preferred name
- (R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate
- IUPAC
- [4-[(2R)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate
- English name
- (R)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoate
- Molecular formula
- C28H38O5
- Molecular weight
- 454.6
Names & synonyms
133676-09-2(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoateMFCD21603881(R)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoateBenzoic acid, 4-(hexyloxy)-, 4-[[[(1R)-1-methylheptyl]oxy]carbonyl]phenyl ester[4-[(2R)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate4-(hexyloxy)benzoic acid 4-[[[(1R)-1-methylheptyl]oxy]carbonyl]phenyl esterr-6OBzoBzo7R811 Right4-[4-(Hexyloxy)benzoyloxy]benzoic Acid (R)-2-Octyl EsterSCHEMBL9754649SCHEMBL29854213
Show more names
R811ZLI 3786Isooctyl hexoxyphenyl formyloxy benzoate(R)-2-octanyl-4-(4-(hexyloxy)benzoyloxy)benzoate(R)-2-Octyl4-[4-(Hexyloxy)benzoyloxy]benzoate>R811 (R)-2-Octyl4-[4-(Hexyloxy)benzoyloxy]benzoate
PLGPDUBTEHIWRH-JOCHJYFZSA-NDTXSID701353904AKOS022180676DS-16059SY117024CS-0152327O0460C72339
Database identifiers
- CAS
133676-09-2- PubChem CID
- 60123248
- DTXSID
DTXSID701353904- Nikkaji
- J1.024.653I
Properties
Computed structural propertiesFilling in
- XLogP
- 8.8
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 17
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 532
Experimental & physicochemical properties
Chemical ClassesLiquid Crystal (LCM) Monomers
Physicochemical properties
- Melting point
- 47 to · 47.0 to 51.0 °C
- Boiling point
- 565.8 · 565.8±35.0 °C(Predicted)
- Density
- 1.049 · 1.049±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- optical activity
- Consistent with structure
- InChI
- InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m1/s1
- InChIKey
- PLGPDUBTEHIWRH-JOCHJYFZSA-N
- SMILES
- C(OC1=CC=C(C(O[C@H](C)CCCCCC)=O)C=C1)(=O)C1=CC=C(OCCCCCC)C=C1
- CAS DataBase Reference
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
- hs_code
- 2918.99.4700
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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