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Cas Database

Name	1-Pyrenebutanol	EINECS	N/A
CAS No.	67000-89-9	Density	1.217 g/cm³
PSA	20.23000	LogP	4.89900
Solubility	N/A	Melting Point	80-83 °C(lit.)
Formula	C₂₀H₁₈O	Boiling Point	488.4 °C at 760 mmHg
Molecular Weight	274.362	Flash Point	205.4 °C
Transport Information	N/A	Appearance	N/A
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	4-(1-Pyrenyl)butanol;	Article Data	14

1-Pyrenebutanol Synthetic route

: 70570-29-5
4-(1-pyrene)butyric acid methyl ester

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
With diisobutylaluminium hydride In tetrahydrofuran; hexane at 0 - 20℃; Inert atmosphere;	99%
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃;

: 3443-45-6
1-pyrenebutyric acid

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride	95%
With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃;	90.2%
With borane-THF In tetrahydrofuran at 20℃; Cooling with ice;	79%

: 59275-39-7
4-(1-pyrene)butanoic acid ethyl ester

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 4h;	88%

: C20H18O(2-)*2Li(1+)

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone 1.) methanol, -78 deg C, 2.) abs. toluene, reflux, 1h.; Yield given. Multistep reaction;

: 2,2-dibromo-malonic acid bis-(4-pyren-1-yl-butyl) ester

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
With caesium carbonate In N,N-dimethyl-formamide	100 % Chromat.

: 129-00-0
pyrene

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) lithium wire / 1.)-78 deg C, 12 h., 2.) room temp., 12 h. 2: 2.) DDQ / 1.) methanol, -78 deg C, 2.) abs. toluene, reflux, 1h. View Scheme
Multi-step reaction with 4 steps 1.1: aluminum (III) chloride / nitrobenzene / 18 h / 0 - 20 °C 2.1: potassium hydroxide; hydrazine / diethylene glycol / 2 h / Heating / reflux 2.2: 0 °C 3.1: thionyl chloride / 0 - 20 °C 4.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C View Scheme

: 1452863-03-4
C53H48O5S2

Hg(2+): Hg(2+)

A: bis(acetic acid thiolato)mercury(II)

B: 67000-89-9
4-pyrenylbutanol

C: 10031-82-0
4-ethoxybenzaldehyde

Conditions

Conditions	Yield
In acetonitrile for 0.166667h; pH=4.8;

: 7499-60-7
γ-oxo-1-pyrenebutyric acid

: 67000-89-9
4-pyrenylbutanol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: potassium hydroxide; hydrazine / diethylene glycol / 2 h / Heating / reflux 1.2: 0 °C 2.1: thionyl chloride / 0 - 20 °C 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C View Scheme

: 10436-25-6
11-(tert-butoxycarbonylamino)undecanoic acid

: 67000-89-9
4-pyrenylbutanol

: 1416547-75-5
C36H47NO4

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 120h;	99%

: 67000-89-9
4-pyrenylbutanol

: 124-63-0
methanesulfonyl chloride

: 205488-04-6
4-(pyren-1-yl)butyl methanesulfonate

Conditions

Conditions	Yield
With triethylamine In dichloromethane Cooling with ice;	98%
With triethylamine In dichloromethane at 0℃; for 12h;	96%
With triethylamine In dichloromethane Cooling with ice;	91.2%
With triethylamine In dichloromethane at 20℃; for 2h; Inert atmosphere;	91%
With triethylamine In dichloromethane at 20℃; for 4h;

1-Pyrenebutanol Specification

The 1-Pyrenebutanol, with the CAS registry number 67000-89-9, is also known as 4-(Pyren-1-yl)butan-1-ol. It belongs to the product categories of Alcohols; C9 to C30; Oxygen Compounds. This chemical's molecular formula is C₂₀H₁₈O and molecular weight is 274.36. Its systematic name is called 4-pyren-1-ylbutan-1-ol. The product should be sealed and stored in cool and dry place.

Physical properties of 1-Pyrenebutanol: (1)ACD/LogP: 5.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.36; (4)ACD/LogD (pH 7.4): 5.36; (5)ACD/BCF (pH 5.5): 6941.32; (6)ACD/BCF (pH 7.4): 6941.32; (7)ACD/KOC (pH 5.5): 19556.7; (8)ACD/KOC (pH 7.4): 19556.7; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.761; (13)Molar Refractivity: 92.81 cm³; (14)Molar Volume: 225.3 cm³; (15)Surface Tension: 58.2 dyne/cm; (16)Density: 1.217 g/cm³; (17)Flash Point: 205.4 °C; (18)Enthalpy of Vaporization: 79.46 kJ/mol; (19)Boiling Point: 488.4 °C at 760 mmHg; (20)Vapour Pressure: 2.37E-10 mmHg at 25°C.

Preparation of 1-Pyrenebutanol: this chemical can be prepared by 4-(1-pyrenyl)butanol. This reaction is a kind of Bromination//substitution. It will need reagents tetrabromomethane, triphenylphosphine and solvent CH₂Cl₂. The yield is about 90%.

1-Pyrenebutanol can be prepared by 4-(1-pyrenyl)butanol

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCCCc4ccc2ccc1cccc3c1c2c4cc3
(2)InChI: InChI=1/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2
(3)InChIKey: MRENSFROWALQNU-UHFFFAOYAP

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