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| CAS No.: | 21643-38-9 |
|---|---|
| Name: | 4-Hexylbenzoic acid |
| Article Data: | 14 |
| Molecular Structure: | |
|
|
|
| Formula: | C13H18O2 |
| Molecular Weight: | 206.285 |
| Synonyms: | Benzoicacid, p-hexyl- (7CI,8CI);4-n-Hexylbenzoic acid;NSC172887;p-Hexylbenzoic acid;p-n-Hexylbenzoic acid; |
| EINECS: | 244-490-6 |
| Density: | 1.027 g/cm3 |
| Melting Point: | 95-97 °C |
| Boiling Point: | 330.3 °C at 760 mmHg |
| Flash Point: | 157.5 °C |
| Solubility: | methanol: 0.1 g/mL, clear |
| Appearance: | slightly beige crystalline powder or flakes |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37-22 |
| Safety: | 22-24/25 |
| PSA: | 37.30000 |
| LogP: | 3.50760 |
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Chemistry
IUPAC Name: 4-hexylbenzoic acid
Empirical Formula: C13H18O2
Molecular Weight: 206.2808
EINECS: 244-490-6
Structure of Benzoic acid, 4-hexyl- (CAS NO.21643-38-9):
Index of Refraction: 1.522
Molar Refractivity: 61.26 cm3
Molar Volume: 200.8 cm3
Polarizability: 24.28×10-24cm3
Surface Tension: 40 dyne/cm
Density: 1.027 g/cm3
Flash Point: 157.5 °C
Enthalpy of Vaporization: 60.47 kJ/mol
Melting Point: 95-97 °C
Boiling Point: 330.3 °C at 760 mmHg
Vapour Pressure: 6.72E-05 mmHg at 25°C
Solubility methanol: 0.1 g/mL, clear
Product Categories: Liquid Crystal intermediates;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic Acids (Building Blocks for Liquid Crystals);Building Blocks for Liquid Crystals;Functional Materials;Building block;Liquid Crystals;Organic Electronics and Photonics
Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)O
InChI: InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKey: CPEPWESLFZVUEP-UHFFFAOYSA-N
Uses
Intermediates of Liquid Crystals.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09965, |
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 36/37-22
R36/37:Irritating to eyes and respiratory system.
R22:Harmful if swallowed.
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: DH1485000
Specification
Benzoic acid, 4-hexyl- , its cas register number is 21643-38-9. It also can be called 4-09-00-01934 (Beilstein Handbook Reference) ; 4-Hexylbenzoic acid ; 4-n-Hexylbenzoic acid ; Benzoic acid, p-hexyl- ; NSC 172887 ; p-Hexylbenzoic acid
p-n-Hexylbenzoic acid . Benzoic acid, 4-hexyl- (CAS NO.21643-38-9) is a slightly beige crystalline powder or flakes.