n-Hexyl vanillate
Basic information
- CAS
84375-71-3- Standard SMILES
CCCCCCOC(=O)c1ccc(O)c(OC)c1- InChIKey
XMZOLZUIEQZXOB-UHFFFAOYSA-N- Molecular formula
- C14H20O4
- Average molar mass
- 252.31 g/mol
- Monoisotopic mass
- 252.13615911
Names & identifiers
- Preferred name
- n-Hexyl vanillate
- IUPAC
- hexyl 4-hydroxy-3-methoxybenzoate
- English name
- 4-Hydroxy-3-methoxybenzoic acid hexyl ester
- Molecular formula
- C14H20O4
- Molecular weight
- 252.31
Names & synonyms
n-Hexyl vanillate84375-71-34-Hydroxy-3-methoxybenzoic acid hexyl esterDTXSID20233353RefChem:830079DTXCID20155844Hexyl vanillateHexyl 4-hydroxy-3-methoxybenzoateSCHEMBL1025800Hexyl 4-hydroxy-3-methoxybenzoate #Benzoic acid, 4-hydroxy-3-methoxy-, hexyl esterHEXYL VANILLATE)
Show more names
3-Methoxy-4-hydroxybenzoic acid hexyl ester
Database identifiers
- CAS
84375-71-3- PubChem CID
- 128609
- DTXSID
DTXSID20233353- EC Number
- 685-035-5
- Nikkaji
- J169.169D
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Boiling point
- 129 · 129-130 °C(Press: 2 Torr)
- Density
- 1.083 g/mL · 1.083 g/mL at 25 °C(lit.)
- pka
- 8.28 · 8.28±0.20(Predicted)
- LogP
- 4.779 · 4.779 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
1 records
Compound notes
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