Benzoic acid, 4-amino-, pentyl ester
Basic information
- CAS
13110-37-7- Standard SMILES
CCCCCOC(=O)c1ccc(N)cc1- InChIKey
VKYWCHMXHQTCJQ-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592879
Names & identifiers
- Preferred name
- Benzoic acid, 4-amino-, pentyl ester
- IUPAC
- pentyl 4-aminobenzoate
- English name
- N-PENTYL-4-AMINOBENZOATE
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
Benzoic acid, 4-amino-, pentyl esterAI3-05691NSC 69110RefChem:565952681-115-9pentyl 4-aminobenzoate13110-37-7n-Amyl 4-aminobenzoateN-PENTYL-4-AMINOBENZOATEN-PENTYL 4-AMINOBENZOATEMFCD00455845SCHEMBL769120
Show more names
AURORA 1608AKOS BBS-00007957amylp-aminobenzoatepentyl4-aminobenzoatePENTYL P-AMINOBENZOATEn-pentylp-aminobenzoatepentyl 4-azanylbenzoate4-(pentylamino)benzoate
DTXSID40876908NSC69110BBL002769ALBB-025717HTS02422NSC-69110SBB043653STK387970
Database identifiers
- CAS
13110-37-7- PubChem CID
- 25706
- DTXSID
DTXSID40876908- EC Number
- 681-115-9
- Nikkaji
- J167.711J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
LogP3.48
Physicochemical properties
- Melting point
- 51 · 51-53°C
- Boiling point
- 346.3 °C · 346.3°C (rough estimate)
- Density
- 1.0681 · 1.0681 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- pka
- 2.39 · 2.39±0.10(Predicted)
- Water Solubility
- 39.17 mg/L · 39.17mg/L(room temperature)
- CAS DataBase Reference
- 13110 · 13110-37-7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
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Compound notes
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