Hexanoic acid, 3-propyl-
Basic information
- CAS
25110-61-6- Standard SMILES
CCCC(CCC)CC(=O)O- InChIKey
VSWVHHCWUCZFBB-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- Hexanoic acid, 3-propyl-
- IUPAC
- 3-propylhexanoic acid
- English name
- 3-Propylhexanoic acid
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
25110-61-6Hexanoic acid, 3-propyl-DTXSID70179797RefChem:1086615DTXCID301022883-Propylhexanoic acid3-propyl-hexanoic acidMFCD01723298Acide propyl-3 hexanoique [French]Acide dipropylpropionique [French]Acide dipropylpropioniqueAcide propyl-3 hexanoique
Show more names
3-propyl-hexanoicaciHEXANOICACID,3-PROPYL-acidepropyl-3hexanoiqueacidedipropylpropionique
BRN 17543253-Propylhexanoicacid3-propyl hexanoic acid4-02-00-01031 (Beilstein Handbook Reference)SCHEMBL967149SCHEMBL20490045VSWVHHCWUCZFBB-UHFFFAOYSA-NABA11061
Database identifiers
- CAS
25110-61-6- PubChem CID
- 212838
- DTXSID
DTXSID70179797- EC Number
- 185-668-2
- Nikkaji
- J1.427.095G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
SpringerMaterials PropertiesDielectric constant
Physicochemical properties
- Boiling point
- 144 °C · 144 °C(Press: 20 Torr)
- Density
- 0.919 · 0.919±0.06 g/cm3(Predicted)
- pka
- 4.8 · 4.80±0.10(Predicted)
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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