4-pentylphenyl 4-methoxybenzoate

• ChemBase ID: 141033
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylphenyl 4-methoxybenzoate
• IUPAC Traditional name: 4-pentylphenyl 4-methoxybenzoate
• Synonyms: 4-n-Pentylphenyl p-anisate; 4-Amylphenyl 4′-methoyxbenzoate; Nematal 105; 4-Pentylphenyl 4-methoxybenzoate; 4-甲氧基苯甲酸-4-戊基苯酯

Database IDs

• CAS Number: 38444-13-2
• EC Number: 253-932-7
• MDL Number: MFCD08276868
• PubChem SID: 24884764; 162235269
• PubChem CID: 94486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.768706
• LogD (pH = 7.4): 5.768706
• Log P: 5.768706
• Molar Refractivity: 87.7693 cm^3
• Polarizability: 34.13103 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 28-42 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38-43-50/53
• Safety Statements: 26-37/39-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H22O3

DETAILS

Sigma Aldrich - 665762

Packaging
5 g in glass bottle