2D structurePubChem CID 3672
Ibuprofen for peak identification CRS (Y0000881)
CAS 15687-27-1
HEFNNWSXXWATRW-UHFFFAOYSA-N
Current configuration
Chemical identity
Ibuprofen for peak identification CRS (Y0000881)
CAS 15687-27-1 · C13H18O2
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-16906 |
|---|---|
| PubChem CID | 3672 |
| Name | Ibuprofen for peak identification CRS (Y0000881) |
| CAS RN | 15687-27-1 |
| Molecular formula | C13H18O2 |
| Molecular weight | 206.28 g/mol |
| IUPAC name | (±)-2-(4-Isobutylphenyl)propanoic Acid |
| InChIKey | HEFNNWSXXWATRW-UHFFFAOYSA-N |
02Structure identifiers
2D structurePubChem CID 3672
Structure facts for this exact identity.
| Molecular formula | C13H18O2 |
|---|---|
| InChIKey | HEFNNWSXXWATRW-UHFFFAOYSA-N |
| Ring count | 1 |
| Defined stereocentres | 0 |
| Unassigned stereocentres | 1 |
| SMILES | CC(C1=CC=C(CC(C)C)C=C1)C(O)=O |
|---|---|
| InChI | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) |
03Stereochemistry
The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.
Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction
Published same-connectivity configurations
2 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 114864
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04India status for this compound
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NOT FOUND IN REVIEWED ENTRIES | CAS 15687-27-1 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated. |
|---|---|---|
| SCOMET | NOT FOUND IN REVIEWED CAS ENTRIES | CAS 15687-27-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · source version 1985-09-16
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · source version 2026-03-11
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · source version 2024-09-02
05Names and relationships
Associated parent compound
Ibuprofen
View API and impurity familyOther names
- Ibuprofen for peak identification CRS
- Ibuprofen (1335508)
- α-Methyl-4-(isobutyl)phenylacetic acid
06Documented history
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No dated history available
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
07Sources
- S01PubChem compound record, CID 3672
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.