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Cas Database

Name	Benzenehexanoic acid	EINECS	N/A
CAS No.	5581-75-9	Density	1.051 g/cm³
PSA	37.30000	LogP	2.87410
Solubility	479.8mg/L(30 oC)	Melting Point	17-19°C
Formula	C₁₂H₁₆O₂	Boiling Point	319.2 °C at 760 mmHg
Molecular Weight	192.258	Flash Point	240.2 °C
Transport Information	N/A	Appearance	White Solid
Safety	26-37/39	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Hexanoicacid, 6-phenyl- (8CI);6-Phenylcaproic acid;6-Phenylhexanoic acid;NSC 66179;6-Phenylhexanoic Acid;	Article Data	38

Benzenehexanoic acid Synthetic route

: 16424-56-9
trans 6-phenyl-5-hexenoic acid

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In ethyl acetate at 25℃; under 1551.4 Torr; for 1h;	95%
With platinum(IV) oxide; hydrogen In tetrahydrofuran at 20℃; for 1h;

: 2430-16-2
6-phenyl-1-hexanol

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; water; sodium hydrogencarbonate at 80℃; under 600.06 Torr; for 9h; Reagent/catalyst; Time;	95%

: 129866-61-1
1-Diazo-6-phenylhexan-2-one

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With lithium perchlorate In acetonitrile at 26.85℃; Wolff rearrangement; Electrochemical reaction;	94%
With silver nanocluster In 1,4-dioxane; water at 60℃;	92%

: 108-55-4
glutaric anhydride,

: 103-63-9
1-phenyl-2-bromoethane

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With [2,2]bipyridinyl; bis(1,5-cyclooctadiene)nickel (0); zinc In N,N-dimethyl acetamide at 80℃; for 12h;	90%

: 1444-65-1
(RS)-2-phenylcyclohexanone

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With oxygen; vanadium(V) oxychloride In acetic acid at 65℃; for 52h;	81%
With potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene Reflux;	78%

: 2430-16-2
6-phenyl-1-hexanol

A: 538-68-1
pentylbenzene

B: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With 10% rhodium on carbon; water; sodium hydroxide at 100℃; under 675.068 Torr; for 6h; Pressure;	A 11% B 80%

: C14H17Cl3O2

A: 6-phenylhexanoic acid 2,2-dichloroethyl ester

B: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With indium; ammonium chloride In tetrahydrofuran for 24h; Heating;	A 60% B 27%

: 21876-11-9
6-oxo-6-phenyl-hexanoic acid methyl ester

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With hydrazine hydrate	56%
Multi-step reaction with 2 steps 1: aq. NaOH / acetone / 25 °C / other temp., ΔΔH excit., ΔΔS excit. View Scheme

: 124-38-9
carbon dioxide

: 63789-86-6, 65511-83-3, 143097-81-8, 143097-84-1
2-bromo-5-phenylpentane

: 5581-75-9
6-phenylhexanic acid

Conditions

Conditions	Yield
With rubidium carbonate; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; (6,6’-dimethyl-2,2'-bipyridine)nickel(II) dibromide In N,N-dimethyl-formamide at 10℃; under 750.075 Torr; for 20h; Schlenk technique; Sealed tube; Irradiation;	52%

: 2430-16-2
6-phenyl-1-hexanol

A: 538-68-1
pentylbenzene

B: 5581-75-9
6-phenylhexanic acid

C: 826-18-6
1-pentenylbenzene

Conditions

Conditions	Yield
With 10% rhodium on carbon; sodium hydroxide In water at 100℃; for 24h; Inert atmosphere;	A n/a B 50% C n/a

Benzenehexanoic acid Specification

The Benzenehexanoic acid, with the CAS registry number 5581-75-9, has the systematic name of 6-phenylhexanoic acid. It is a kind of white solid, and belongs to the product category of Aromatics Compounds. And the molecular formula of the chemical is C₁₂H₁₆O₂.

The characteristics of Benzenehexanoic acid are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 26.85; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 217.74; (8)ACD/KOC (pH 7.4): 3.49; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 55.89 cm³; (15)Molar Volume: 182.9 cm³; (16)Polarizability: 22.15×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.051 g/cm³; (19)Flash Point: 240.2 °C; (20)Enthalpy of Vaporization: 59.2 kJ/mol; (21)Boiling Point: 319.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000144 mmHg at 25°C.

Preparation of Benzenehexanoic acid: This chemical can be prepared by 6-phenylhex-5-enoic acid. The reaction will need reagent H₂, catalyst 5% Pd/C, and the menstruum ethyl acetate. The reaction time is 1 hour with temperature of 25°C and pressure of 1551.4Pa, and the yield is about 95%.

Uses of Benzenehexanoic acid: It can be used to produce 6-phenyl-hexanoic acid. This reaction will need reagent LiAlH₄, and the menstruum diethyl ether. The reaction time is 4 hours with temperature of 25°C, and the yield is about 91%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCCc1ccccc1
(2)InChI: InChI=1/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
(3)InChIKey: JTXZPQIXIXYMDY-UHFFFAOYAZ

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