31080-39-4

Basic information

• Product Name: 2-PROPYLHEPTANOIC ACID
• Synonyms: 2-propylheptanicacid;2-propyl-heptanoicaci;2-propylheptansaeure;2-PROPYLHEPTANOIC ACID;2-n-Propylheptanoic acid, 97%;2-n-Propyl-1-heptanoic acid;2-Propylheptanoic acid/ Isodecanoic acid
• CAS NO: 31080-39-4
• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26
• Mol File: 31080-39-4.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 262.98°C (estimate)
• Flash Point: 142.3°C
• Appearance: Colorless to pale yellow/Liquid
• Density: 0.9047 (rough estimate)
• Vapor Pressure: 0.00178mmHg at 25°C
• Refractive Index: 1.4192 (estimate)
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 4.82±0.40(Predicted)
• CAS DataBase Reference: 2-PROPYLHEPTANOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2-PROPYLHEPTANOIC ACID(31080-39-4)
• EPA Substance Registry System: 2-PROPYLHEPTANOIC ACID(31080-39-4)

Safety Data

• RTECS: MJ2320000
• Hazardous Substances Data: 31080-39-4(Hazardous Substances Data)

Usage

InChI:InChI=1/C10H20O2/c1-3-5-6-8-9(7-4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

Synthetic route

2-(n-propyl)-heptanal (76058-49-6) → 2-propyl heptanoic acid (31080-39-4)

Conditions	Yield
With oxygen at 25℃; under 2250.23 Torr; Product distribution / selectivity;
With oenanthic acid; sodium hydroxide In water at 40 - 130℃; for 19h; Inert atmosphere;	520 g

2-(n-propyl)-heptanal (76058-49-6) → nonane (111-84-2) + 2-propyl heptanoic acid (31080-39-4)

Conditions	Yield
With oxygen at 70℃; under 2250.23 Torr; Product distribution / selectivity;

pentanal (110-62-3) → 2-propyl heptanoic acid (31080-39-4)

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 130 °C / 2250.23 Torr 2: hydrogen / 0.5% Pd on alumina / 160 °C / 18751.9 Torr 3: oxygen / 25 °C / 2250.23 Torr View Scheme
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 5.5 h / 80 - 95 °C / Industrial scale 2: hydrogen; 5%-palladium/activated carbon / 1.5 h / 75 °C / 11251.1 Torr / Autoclave 3: oenanthic acid; sodium hydroxide / water / 19 h / 40 - 130 °C / Inert atmosphere View Scheme

pentanal (110-62-3) → nonane (111-84-2) + 2-propyl heptanoic acid (31080-39-4)

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 130 °C / 2250.23 Torr 2: hydrogen / 0.5% Pd on alumina / 160 °C / 18751.9 Torr 3: oxygen / 70 °C / 2250.23 Torr View Scheme

non-1-ene (124-11-8) + carbon monoxide (201230-82-2) → 2-methylnonanoic acid (117214-89-8, 121820-33-5, 24323-21-5) + 2-propyl heptanoic acid (31080-39-4) + nonane-3-carboxylic acid (25234-25-7) + 2-butylhexanoic acid (3115-28-4)

Conditions	Yield
(i) BF3*H2SO4, (ii) H2O; Multistep reaction;
With sulfuric acid at -5℃; under 76000 Torr;

2-propylheptenal (34880-43-8) → 2-propyl heptanoic acid (31080-39-4)

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogen / 0.5% Pd on alumina / 160 °C / 18751.9 Torr 2: oxygen / 25 °C / 2250.23 Torr View Scheme

pentan-1-ol (71-41-0) → 2-propyl heptanoic acid (31080-39-4) + valeric acid (109-52-4)

Conditions	Yield
With aluminum hydroxide; potashlime; copper; calcium carbonate at 250 - 270℃; unter Druck;

2-propyl heptanoic acid (31080-39-4) + Isosorbide (652-67-5) → isosorbide bis(2-propyl)heptanoate

Conditions	Yield
With tin(ll) chloride at 215℃; for 1.5h;	82%
With potassium hydrogencarbonate at 250℃; for 0.6h; Inert atmosphere;

octanol (111-87-5) + 2-propyl heptanoic acid (31080-39-4) → n-octyl 2-propylheptanoate (1077971-25-5)

oxirane (75-21-8) + 2-propyl heptanoic acid (31080-39-4) → C12H24O3 (1234298-88-4)

Conditions	Yield
Stage #1: 2-propyl heptanoic acid With potassium hydroxide In water at 90℃; under 15.0015 Torr; Inert atmosphere; Stage #2: oxirane at 140℃; under 1125.11 - 5400.54 Torr; for 13h; Inert atmosphere;

2-propyl heptanoic acid (31080-39-4) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → neopentyl glycol di(2-propylheptanoate)

Conditions	Yield
Stage #1: 2-propyl heptanoic acid; 2,2-Dimethyl-1,3-propanediol at 170 - 270℃; for 6h; Stage #2: With 2-propylheptanoic anhydride at 150 - 170℃; for 0.5h; Reagent/catalyst;

Pentaerythritol (115-77-5) + 2-propyl heptanoic acid (31080-39-4) → pentaerythritol tetra(2-propylheptanoate)

Conditions	Yield
Stage #1: Pentaerythritol; 2-propyl heptanoic acid at 170 - 270℃; for 6h; Stage #2: With 2-propylheptanoic anhydride at 150 - 170℃; for 0.5h; Reagent/catalyst;

Upstream product

• 76058-49-6 2-(n-propyl)-heptanal 
• 34880-43-8 2-propylheptenal 
• 110-62-3 pentanal 
• 124-11-8 non-1-ene 
• 201230-82-2 carbon monoxide 
• 71-41-0 pentan-1-ol 

Relevant articles and documents

Mixed ester

The present invention provides a mixed ester of pentaerythritol or a mixed polyhydric alcohol and carboxylic acids; the mixed polyhydric alcohol consisting of pentaerythritol and dipentaerythritol represented by formula (I), and the carboxylic acids comprising 2-ethylhexanoic acid and 2-propylheptanoic acid. The mixed ester exhibits excellent properties (e.g., miscibility with a refrigerant that comprises fluoropropene, low-temperature fluidity, and lubricity) in a well-balanced manner while having the viscosity within the range required for a refrigerant oil, and may be used in an industrial lubricant (e.g., refrigerant oil) and the like.

Pentanoic acid derivatives

Formula (I) compounds: wherein R1 is alkyl substituted by fluorine(s); R2 is hydroxy, alkoxy, alkoxy substituted by phenyl, NR3R4, in which R3, R4 is (i) hydrogen, (ii) alkyl, (iii) phenyl, (iv) phenyl substituted by alkoxy or carboxyl, (v) heterocyclic ring containing nitrogen atom, (vi) alkyl substituted by phenyl, phenyl subsituted by alkoxy or carboxyl, heterocyclic ring containing nitrogen atom, (vii) the nitrogen bonded to R3 and R4, taken together is a saturated heterocyclic ring or amino acid residue; and non-toxic salts and acid addition salts thereof. Also, Formula (X) compounds: wherein n is 0 or 1, R11 is hydrogen and chlorine, R5 is R7—CH2— or R8, or R5 and R11, taken together is alkylidene; R6 is hydroxy, alkoxy, alkoxy substituted by phenyl, NR9R10, in which R9, R10 is (i) hydrogen, (ii) alkyl, (iii) phenyl, (iv) phenyl substituted by alkoxy or carboxyl, (v) heterocyclic ring containing nitrogen atom, (vi) alkyl substituted by phenyl, phenyl-substituted by alkoxy or carboxyl, heterocyclic ring containing nitrogen atom, (vii) the nitrogen bonded to R9 and R10, taken together is a saturated heterocyclic ring or amino acid residue, R7 is (i) F—(CH2)m— or F3C—CH2—, (ii) alkyl subsstituted by chlorine, (iii) alkyl substituted by alkoxy, cycloalkyl, phenyl, phenoxy; R8 is alkyl, alkenyl, alkoxy, alkylthio, cycloalkyl, phenyl, phenoxy. Non-toxic and acid addition salts thereof are useful to prevent and/or treat neurodegenerative disease (e.g., Alzheimer's) and neuronal dysfunction by stroke or traumatic injury (e.g., Multiple sclerosis).