Pentylphenyl methoxybenzoate
Basic information
- CAS
38444-13-2- Standard SMILES
CCCCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1- InChIKey
UISXVYOLBGBYCV-UHFFFAOYSA-N- Molecular formula
- C19H22O3
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.15689456
Names & identifiers
- Preferred name
- Pentylphenyl methoxybenzoate
- IUPAC
- (4-pentylphenyl) 4-methoxybenzoate
- English name
- 4-AMYLPHENYL 4'-METHOYXBENZOATE
- Molecular formula
- C19H22O3
- Molecular weight
- 298.38
Names & synonyms
4-Pentylphenyl 4-methoxybenzoate38444-13-2PENTYLPHENYL METHOXYBENZOATEp-Pentylphenyl p-anisateBenzoic acid, 4-methoxy-, 4-pentylphenyl ester4-n-Pentylphenyl p-anisateNEMATEL 1055C69KDR77YEINECS 253-932-7DTXSID3068099P-AMYLPHENYL P-METHOXYBENZOATEP-PENTYLPHENYL P-METHOXYBENZOATE
Show more names
N 86ME 10.5NEMATAL 105Pentyl phenol methoxybenzoate
4-AMYLPHENYL 4'-METHOXYBENZOATEPENTYLPHENYL 4-METHOXYBENZOATE, 4-RefChem:860102DTXCID4039499PENTYLPHENYL METHOXYBENZOATE [INCI]253-932-7(4-pentylphenyl) 4-methoxybenzoateMFCD08276868
Database identifiers
- CAS
38444-13-2- PubChem CID
- 94486
- DTXSID
DTXSID3068099- UNII
- 5C69KDR77Y
- EC Number
- 253-932-7
- Nikkaji
- J31.519B
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 28 · 28-42 °C
- Boiling point
- 429.7 · 429.7±38.0 °C(Predicted)
- Density
- 1.068 · 1.068±0.06 g/cm3(Predicted)
- Flash point
- 110 °C · 110 °C
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C19H22O3/c1-3-4-5-6-15-7-11-18(12-8-15)22-19(20)16-9-13-17(21-2)14-10-16/h7-14H,3-6H2,1-2H3
- InChIKey
- UISXVYOLBGBYCV-UHFFFAOYSA-N
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 (79.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzoic acid, 4-methoxy-, 4-pentylphenyl ester
Hazard Classes and CategoriesSkin Irrit. 2 (79.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 2918.99.4700
- risk_code
- 36/38-43-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 26-37/39-60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H317-H319-H410
- Hazard Classifications
- Aquatic Chronic 4Skin Sens. 1
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-methoxy-, 4-pentylphenyl ester: ACTIVE
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Related reactions
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Compound notes
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