2-Pentylpropane-1,3-diol supplier

Name
2-N-PENTYLPROPANE-1,3-DIOL
EINECS
CAS No. 25462-23-1
Article Data17
CAS DataBase
Density 0.938 g/cm³
Solubility
Melting Point
Formula C₈H₁₈O₂
Boiling Point 255.8 °C at 760 mmHg
Molecular Weight 146.23
Flash Point 117.3 °C
Transport Information
Appearance
Safety 23-36/37/39
Risk Codes 20/21-65
Molecular Structure
Hazard Symbols
Synonyms 2-Pentyl-1,3-propanediol;
PSA 40.46000
LogP 1.16750

Synthetic route

: 6065-59-4
diethyl n-pentylmalonate

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether at 20℃; for 3.33333h; Reflux;	92%
With lithium aluminium tetrahydride In diethyl ether for 1h; Reduction; Heating;	83%
Stage #1: diethyl n-pentylmalonate With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h; Stage #2: With sodium hydroxide; water	82%

: 50-00-0
formaldehyd

: 111-71-7
heptanal

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
Stage #1: formaldehyd; heptanal; L-proline In N,N-dimethyl-formamide at 20℃; Stage #2: With sodium tetrahydroborate In methanol at 0℃; Further stages.;	57%

: 1906-95-2
5-bromopentylmalonic acid diethyl ester

A: 25462-23-1
2-pentylpropane-1,3-diol

B: 115694-04-7
(bromo-5 pentyl)-2 propanediol-1,3

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; bromine; sodium carbonate 1.) 10 deg C, 1 h, ether; 2.) water; Yield given. Multistep reaction. Yields of byproduct given;

: 110230-66-5
Acetic acid 2-acetoxymethyl-3-cyclohexyl-propyl ester

A: 25462-23-1
2-pentylpropane-1,3-diol

B: 138513-51-6
Acetic acid 2-hydroxymethyl-heptyl ester

Conditions

Conditions	Yield
In water; isopropyl alcohol pig pancreatic lipase, pH 7 buffer (K2HPO4-KH2PO4);

: 110-53-2
1-Bromopentane

sodium cyclohexylmalonic acid ester: sodium cyclohexylmalonic acid ester

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / NaOEt / ethanol / 2 h / Heating 2: 83 percent / LiAlH4 / diethyl ether / 1 h / Heating View Scheme

: 110-53-2
1-Bromopentane

silver fluoride: silver fluoride

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) Na 2: LiAlH4 / diethyl ether / 18 h / 35 °C View Scheme
Multi-step reaction with 2 steps 1: NaOEt / ethanol 2: 1, LiAlH4; 2.) dil. HCl / 1.) ether View Scheme

: 111-24-0
1,5-dibromo-pentane

zinc: zinc

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) bromine, sodium / 1.) ethanol, 60 deg C, 1 h; 2.) ether, 0 deg C 2: 1.) bromine, lithium aluminium hydride; 2.) 10percent sodium carbonate / 1.) 10 deg C, 1 h, ether; 2.) water View Scheme

: 133490-88-7
(E)-1-Acetoxy-2-(acetoxymethyl)-3-cyclohexylidenepropane

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 87 percent / H2 / 10percent Pd-C / ethanol / Ambient temperature 2: H2O; propan-2-ol / pig pancreatic lipase, pH 7 buffer (K2HPO4-KH2PO4) View Scheme

: 105-53-3
diethyl malonate

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
With sulfuric acid In sodium-dried diethyl ether; diethyl ether; water

: 39520-21-3
Pentylmalonsaeure-dimethylester

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran Reflux;

: 110-53-2
1-Bromopentane

: 25462-23-1
2-pentylpropane-1,3-diol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydride / tetrahydrofuran 2: lithium aluminium tetrahydride / tetrahydrofuran / Reflux View Scheme

: 25462-23-1
2-pentylpropane-1,3-diol

: 1160187-81-4
1,3-dichloro-2-pentylpropane

Conditions

Conditions	Yield
With pyridine; p-toluenesulfonyl chloride at 100 - 110℃;	85%

: 25462-23-1
2-pentylpropane-1,3-diol

: 103057-51-8
hypochlorous acid 4-methylbenzene sulfonic anhydride

: 111241-42-0
C22H30O6S2

Conditions

Conditions	Yield
In pyridine for 16h; Ambient temperature;	81%

: 25462-23-1
2-pentylpropane-1,3-diol

: 619-66-9
4-Carboxybenzaldehyde

: 81288-02-0
4-(5-n-pentyl-trans-1,3-dioxane-2-yl)-benzoic acid

Conditions

Conditions	Yield
toluene-4-sulfonic acid In benzene	80%

: 25462-23-1
2-pentylpropane-1,3-diol

: 106359-72-2
2',4',6'-trimethyl-[1,1'-biphenyl]-4-carbaldehyde

: trans-5-pentyl-2-(2’,4’,6’-trimethyl-[1,1’-biphenyl]-4-yl)-1,3-dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene at 120℃; Inert atmosphere;	79%

: 25462-23-1
2-pentylpropane-1,3-diol

: 5736-94-7
4-(hexyloxy)benzaldehyde

A: 74800-59-2
2-(4-Hexyloxy-phenyl)-5-pentyl-[1,3]dioxane

B: 81221-08-1
2-(4-Hexyloxy-phenyl)-5-pentyl-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	A 60% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 27893-41-0
4-(n-heptyloxy)benzaldehyde

A: 74800-60-5
2-(4-Heptyloxy-phenyl)-5-pentyl-[1,3]dioxane

B: 81221-09-2
2-(4-Heptyloxy-phenyl)-5-pentyl-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	A 60% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 50262-46-9
4-nonyloxy-benzaldehyde

A: 74800-61-6
2-(4-Nonyloxy-phenyl)-5-pentyl-[1,3]dioxane

B: 81221-10-5
2-(4-Nonyloxy-phenyl)-5-pentyl-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	A 60% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 5736-91-4
4-(n-pentyloxy)benzaldehyde

A: 74800-58-1
5-Pentyl-2-(4-pentyloxy-phenyl)-[1,3]dioxane

B: 81221-07-0
5-Pentyl-2-(4-pentyloxy-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	A 60% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 5736-85-6
4-propoxybenzaldehyde

A: 74800-56-9
5-Pentyl-2-(4-propoxy-phenyl)-[1,3]dioxane

B: 81221-05-8
5-Pentyl-2-(4-propoxy-phenyl)-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	A 60% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 5736-88-9
p-butoxybenzaldehyde

A: 74800-57-0
2-(4-Butoxy-phenyl)-5-pentyl-[1,3]dioxane

B: 81221-06-9
2-(4-Butoxy-phenyl)-5-pentyl-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	A 60% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 1122-91-4
4-bromo-benzaldehyde

A: 156684-80-9
2-(4-bromophenyl)-5-pentyl-1,3-dioxane

B: 2-(4-bromo-phenyl)-5-pentyl-[1,3]dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene for 3h; Cycloaddition; Heating;	A 50% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 2,3-difluoro-4-ethoxy-[trans-4-(2,3-difluorophenoxymethyl)cyclohexyl]benzaldehyde

: 2-(4-((trans-4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl)methoxy)-2,3-difluorophenyl)-5-pentyl-1,3-dioxane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene for 2h; Reflux;	48.3%

: 25462-23-1
2-pentylpropane-1,3-diol

: 400750-63-2
3'-fluoro[1,1'-biphenyl]-4-carbaldehyde

: 3-fluoro-4'-(5-n-pentyl-1,3-dioxane-2-yl)-1,1'-biphenyl

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene for 2h; Inert atmosphere; Reflux;	48%

: 25462-23-1
2-pentylpropane-1,3-diol

: 79285-01-1
4-(trans-4-butylcyclohexanecarbonyloxy)benzaldehyde

: 4-Butyl-cyclohexanecarboxylic acid 4-(5-pentyl-[1,3]dioxan-2-yl)-phenyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;	45%

: 25462-23-1
2-pentylpropane-1,3-diol

: 50262-52-7
Heptanoic acid 4-formylphenyl ester

A: trans-2-(4-Heptanoyloxyphenyl)-5-pentyl-1,3-dioxane

B: cis-2-(4-Heptanoyloxyphenyl)-5-pentyl-1,3-dioksane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating; Yields of byproduct given;	A 34% B n/a
With toluene-4-sulfonic acid In benzene Heating; Yield given; Title compound not separated from byproducts;	A 34% B n/a

...Expand

: 402-45-9
4-hydroxybenzotrifluoride

: 25462-23-1
2-pentylpropane-1,3-diol

: 851528-56-8
2-(4-trifluoromethyl-phenoxymethyl)-heptan-1-ol

Conditions

Conditions	Yield
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 6.5h;	31%

: 25462-23-1
2-pentylpropane-1,3-diol

: 156144-74-0
Decyl p-formylcinnamate

: Decyl p-(5-pentyl-1,3-dioxan-2-yl)cinnamate

Conditions

Conditions	Yield
	28%

: 25462-23-1
2-pentylpropane-1,3-diol

: 1130351-42-6
4''-(4-ethoxy-2,3,2''-trifluoro-1,1'-terphenyl)carbaldehyde

: 1-(4-ethoxy-2,3,2''-trifluoro-1,1'-terphenyl)-trans-4-pentyl-2,6-dioxane

Conditions

Conditions	Yield
toluene-4-sulfonic acid In toluene for 2h; Reflux;	24.9%

: 25462-23-1
2-pentylpropane-1,3-diol

: 220801-73-0
2-bromo-pentanoic acid 4-formyl-phenyl ester

A: 2-bromo-pentanoic acid 4-(5-pentyl-[1,3]dioxan-2-yl)-phenyl ester

B: 2-bromo-pentanoic acid 4-(5-pentyl-[1,3]dioxan-2-yl)-phenyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating; Yields of byproduct given;	A 21% B n/a
With toluene-4-sulfonic acid In benzene Heating; Yield given; Title compound not separated from byproducts;	A 21% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 220801-72-9
2-chloro-heptanoic acid 4-formyl-phenyl ester

A: 2-chloro-heptanoic acid 4-(5-pentyl-[1,3]dioxan-2-yl)-phenyl ester

B: 2-chloro-heptanoic acid 4-(5-pentyl-[1,3]dioxan-2-yl)-phenyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating; Yields of byproduct given;	A 21% B n/a
With toluene-4-sulfonic acid In benzene Heating; Yield given; Title compound not separated from byproducts;	A 21% B n/a

...Expand

: 25462-23-1
2-pentylpropane-1,3-diol

: 41917-85-5
p-cyanocinnamaldehyde

: 95759-39-0
4-[(E)-2-(5-Pentyl-[1,3]dioxan-2-yl)-vinyl]-benzonitrile

Conditions

Conditions	Yield
With CH3C6H4SO3H Yield given;

: 25462-23-1
2-pentylpropane-1,3-diol

: 117221-94-0
Di-spiro<5.1.5.2>pentadecan-3,7,11-trione

: 139564-58-2, 139628-97-0
trans-3,17-Dipentyl-1,5,15,19-tetraoxatetraspiro<5.2.1.2.5.2.2.2>pentacosan-10-on

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In chloroform Heating;

: 25462-23-1
2-pentylpropane-1,3-diol

: 89129-94-2
N-(Dimethoxymethyl)-4-pentylpiperidin

: trans-4-Pentyl-1-(trans-5-pentyl-1,3-dioxan-2-yl)-piperidin

Conditions

Conditions	Yield
at 40℃; for 3h; Yield given;

: 25462-23-1
2-pentylpropane-1,3-diol

: 95400-56-9
2-n-pentyl-3-bromo-1-propanol

Conditions

Conditions	Yield
With hydrogen bromide In sulfuric acid at 70 - 75℃;
With sulfuric acid; hydrogen bromide at 70 - 75℃; for 18h; Yield given;

: 25462-23-1
2-pentylpropane-1,3-diol

: 89074-70-4
2-n-pentyl-1,3-dibromopropane

Conditions

Conditions	Yield
With sulfuric acid; hydrogen bromide at 95 - 100℃; for 18h; Yield given;

: 25462-23-1
2-pentylpropane-1,3-diol

: 623-27-8
terephthalaldehyde,

: 81221-47-8
C24H38O4

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene Heating;

2-Pentylpropane-1,3-diol Specification

The 2-Pentylpropane-1,3-diol, with cas registry number 25462-23-1, belongs to the following product categories: Propanes/propenes. Its systematic name and its IUPAC name are the same, which is 2-pentylpropane-1,3-diol. Besides this, it is also called 1,3-propanediol, 2-pentyl-.

Physical properties about this chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 143.4; (8)ACD/KOC (pH 7.4): 143.4; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.14 cm³; (15)Molar Volume: 155.9 cm³; (16)Polarizability: 16.7×10^-24cm³; (17)Surface Tension: 35.7 dyne/cm; (18)Enthalpy of Vaporization: 57.3 kJ/mol; (19)Vapour Pressure: 0.00242 mmHg at 25°C.

Preparation: this chemical can be prepared by pentylmalonic acid diethyl ester. This reaction will need reagent LiAlH₄ and diethyl ether. The reaction time is 3 hour(s).

When you are using this chemical, please be cautious about it as the following:
The 2-Pentylpropane-1,3-diol is harmful by inhalation and in contact with skin. And it may cause lung damage if swallowed. So do not breathe vapour. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(CCCCC)CO
(2)InChI: InChI=1/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
(3)InChIKey: RHYUFGNCUXTFTC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
(5)Std. InChIKey: RHYUFGNCUXTFTC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	360mg/kg (360mg/kg)		Journal of Medicinal Chemistry. Vol. 12, Pg. 462, 1969.

Product Name

2-N-PENTYLPROPANE-1,3-DIOL

Synthetic route

2-Pentylpropane-1,3-diol Specification

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