1-(4-Methylphenyl)cyclopentanecarboxylic acid
Basic information
- CAS
80789-75-9- Standard SMILES
Cc1ccc(C2(C(=O)O)CCCC2)cc1- InChIKey
YKDWTRWSHHGVII-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 1-(4-Methylphenyl)cyclopentanecarboxylic acid
- IUPAC
- 1-(4-methylphenyl)cyclopentane-1-carboxylic acid
- English name
- 1-(p-Tolyl)-1-cyclopentanecarboxylic acid
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
80789-75-91-(4-Methylphenyl)cyclopentanecarboxylic acidEINECS 279-556-3NSC 154615RefChem:74530279-556-31-(p-Tolyl)cyclopentanecarboxylic acid1-(4-methylphenyl)cyclopentane-1-carboxylic acid1-(P-Tolyl)-1-Cyclopentanecarboxylic AcidMFCD000446721-(p-Tolyl)cyclopentane-1-carboxylic acidOprea1_524480
Show more names
ASISCHEM D50959RARECHEM AL BO 1151TIMTEC-BB SBB0058771-(p-Tolyl)-1-cyclopentanecarboxylic1-(p-Tolyl)-1-cyclopentanecarboxylic acid,98%Cyclopentanecarboxylicacid, 1-(4-methylphenyl)-
Oprea1_782755SCHEMBL1048151Cyclopentanecarboxylic acid, 1-(4-methylphenyl)-NSC154615SY225601CS-00968261-p-Tolyl-cyclopentanecarboxylic acid1-(4-meth
Database identifiers
- CAS
80789-75-9- PubChem CID
- 98622
- DTXSID
DTXSID101001527- EC Number
- 279-556-3
- Nikkaji
- J236.147G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Melting point
- 181 · 181-184 °C
- Boiling point
- 302.76 °C · 302.76°C (rough estimate)
- Density
- 1.0404 · 1.0404 (rough estimate)
- refractive index
- 1.518 · 1.5180 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C13H16O2/c1-10-4-6-11(7-5-10)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
- InChIKey
- YKDWTRWSHHGVII-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)C2(CCCC2)C(O)=O
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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
- wgk
- WGK 3
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
7 records
Compound notes
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