Octylparaben
Basic information
- CAS
1219-38-1- Standard SMILES
CCCCCCCCOC(=O)c1ccc(O)cc1- InChIKey
RIKCMEDSBFQFAL-UHFFFAOYSA-N- Molecular formula
- C15H22O3
- Average molar mass
- 250.33 g/mol
- Monoisotopic mass
- 250.15689456
Overview
Octylparaben is a 4-hydroxybenzoate ester.
Names & identifiers
- Preferred name
- Octylparaben
- IUPAC
- octyl 4-hydroxybenzoate
- English name
- Octyl paraben
- Molecular formula
- C15H22O3
- Molecular weight
- 250.33
Names & synonyms
Octyl 4-hydroxybenzoate1219-38-1OctylparabenN-OCTYL 4-HYDROXYBENZOATEOctyl parabenBenzoic acid, 4-hydroxy-, octyl esterOctyl p-hydroxybenzoatep-Hydroxybenzoic acid octyl esterp-OxybenzoesaureoctylesterBENZOIC ACID, p-HYDROXY-, OCTYL ESTERDTXSID0047957n-octyl p-hydroxybenzoate
Show more names
n-OctylparabenTIMTEC-BB SBB008610octylp-hydroxybenzoateN-OCTYL4-HYROXYBENZOATEOctyl paraben USP/EP/BPN-OCTYL-P-HYDROXYBENZOATEn-Octyl4-Hydroxybenzoate>
p-Oxybenzoesaureoctylester [German]EINECS 214-943-2NSC 309820BRN 28071144UVK431K6BDTXCID0027933NSC-309820RefChem:856137
Database identifiers
- CAS
1219-38-1- PubChem CID
- 14642
- DTXSID
DTXSID0047957- ChEMBL
CHEMBL117895- ChEBI
CHEBI:202480- UNII
- 4UVK431K6B
- EC Number
- 214-943-2
- Nikkaji
- J87.219I
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section169.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0047957]
Physicochemical properties
- Melting point
- 52 · 52-53°C
- Boiling point
- 172 °C/0.1mmHg · 172°C/0.1mmHg(lit.)
- Density
- 1.0589 · 1.0589 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 8.23 · 8.23±0.15(Predicted)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- Soluble in alcohol, phenoxy ethanol and propylene glycol. Insoluble in water.
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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzoic acid, 4-hydroxy-, octyl ester
Other Safety InformationIMAP assessments - Parabens: Environment tier II assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- rtecs
- DH2529050
- hs_code
- 2918.29.7500
- 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
Chemistry & industry
Applications
UsesN-Octyl 4-Hydroxybenzoate is a useful plasticizer.
Related reactions
3 records
Compound notes
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