CAS No.104-67-6,Undecan-4-olide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104-67-6
Name:	Undecan-4-olide
Article Data:	36

Formula:	C₁₁H₂₀O₂
Molecular Weight:	184.279
Synonyms:	Undecanoicacid, 4-hydroxy-, g-lactone(6CI,7CI);4-Hydroxyundecanoic acid lactone;4-Undecanolide;5-Heptyldihydro-2(3H)-furanone;5-Heptyltetrahydro-2-furanone;NSC 406421;NSC46118;NSC 76413;Neutralizing agent 350120-1;Peach lactone;Peche Pure;Persicol;g-(n-Heptyl)-g-butyrolactone;g-Heptyl-g-butyrolactone;g-Heptylbutyrolactone;g-Undecalactone;g-Undecanolactone;g-Undecanolide;g-n-Heptylbutyrolactone;
EINECS:	203-225-4
Density:	0.9425 g/cm³
Melting Point:	164～166℃
Boiling Point:	286 °C at 760 mmHg
Flash Point:	112.7 °C
Solubility:	158mg/L at 20℃
Appearance:	Colourless oily liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	26.30000
LogP:	3.05250

Synthetic route

: 112-38-9
10-undecenoic acid

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With 2Zn(2+)(CH3)3NC2H4OH(1+)5Cl(1-)=[HOC2H4N(CH3)3]Zn2Cl5 at 130℃; for 8h;	94%
With silver trifluoromethanesulfonate In chlorobenzene at 130℃; for 20h; Inert atmosphere; regioselective reaction;	71%

: 22127-86-2
undec-1-yn-4-ol

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With methanesulfonic acid; C21H12F9PC8H18NO4S2(1-)Au(1+); 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 20℃; for 5h; Reagent/catalyst;	90%
Multi-step reaction with 2 steps 1.1: n-butyllithium / diethyl ether; hexane / 0.75 h / 0 - 20 °C 1.2: 0 - 20 °C 2.1: C21H12F9PC8H18NO4S2(1-)Au(1+); methanesulfonic acid / chloroform-d1 / 20 °C View Scheme

: 4272-02-0
1,4-undecanediol

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With aluminum oxide; sodium bromite In acetonitrile for 3h; Ambient temperature;	71%
With 4 A molecular sieve; polymer intercalated (RuCl2(PPh3)3); 4-methylmorpholine N-oxide In acetone at 30℃; for 2h;	79 % Chromat.
Cp*RuCl(Ph2P(CH2)2NH2-κ2-P,N); potassium tert-butylate In acetone at 30℃; for 1h;	95 % Spectr.

: 114702-12-4
4-Hydroxy-undec-2-ynoic acid ethyl ester

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With formic acid; tributyl-amine; Pd(OAc)2*3(PPh2) In N,N-dimethyl-formamide at 60℃; for 7h;	64%

: 50915-95-2
1-(cyclopropylidene)octane

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With trifluoroacetyl peroxide In dichloromethane at 0℃; for 6h;	87%

: 111-87-5
octanol

: 79-10-7
acrylic acid

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With di-tert-butyl peroxide at 95 - 180℃; Large scale;	1715 kg
With di-tert-butyl peroxide at 20 - 180℃;	168 g

: 33566-59-5
methyl 4-oxo-dodecanoate

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With sodium tetrahydroborate; disodium hydrogenphosphate In methanol 1.) 0 deg C, 5 min, 2.) RT, 24 h;	86%

: 81693-14-3
5-(3E,6-heptadienyl)-dihydro-2(3H)-furanone

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In hexane at 16℃; for 1h;

: 124-11-8
non-1-ene

: 79-08-3
bromoacetic acid

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
With dibenzoyl peroxide In benzene for 5h; Heating;	58%
With dibenzoyl peroxide In benzene Heating;	58%

: 1-cyclohexyloxy-undec-1-yn-4-ol

: 104-67-6
5-heptyldihydro-2(3H)-furanone

Conditions

Conditions	Yield
Stage #1: 1-cyclohexyloxy-undec-1-yn-4-ol With hydrogenchloride In tetrahydrofuran at 20℃; Hydrolysis; Stage #2: With sodium hydride In tetrahydrofuran at 0 - 20℃; Cyclization; Further stages.;

Raw Materials

81693-14-3

22769-72-8

37651-49-3

112-38-9

556-35-4

124-13-0

124-11-8

90162-79-1

Downstream Products

87506-18-1

872-05-9

95-41-0

116625-66-2

2435-16-7

100591-76-2

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The CAS registry number of Undecan-4-olide is 104-67-6. Its EINECS registry number is 203-225-4. The IUPAC name is 5-heptyloxolan-2-one. In addition, the molecular formula is C₁₁H₂₀O₂ and the molecular weight is 184.28. It is also called dihydro-5-heptyl-2(3H)-furanone. What's more, it is a kind of clear colourless liquid. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 96.85; (6)ACD/BCF (pH 7.4): 96.85; (7)ACD/KOC (pH 5.5): 918.85; (8)ACD/KOC (pH 7.4): 918.85; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 52.67 cm³; (15)Molar Volume: 196.3 cm³; (16)Polarizability: 20.88 ×10^-24cm³; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 0.938 g/cm³; (19)Flash Point: 112.7 °C; (20)Enthalpy of Vaporization: 52.51 kJ/mol; (21)Boiling Point: 286 °C at 760 mmHg; (22)Vapour Pressure: 0.00271 mmHg at 25°C.

Preparation of Undecan-4-olide: it can be prepared by undecenoic acid in the presence of sulfuric acid through esterification reaction. And then after a series of separation, washing and distillation you can get the desired product. In addition, it can be prepared by cyclopropylideneoctane. This reaction will need reagent CF₃CO₃H and solvent CH₂Cl₂. The reaction time is 6 hours at reaction temperature of 0 °C. The yield is about 87%.

Undecan-4-olide can be prepared by cyclopropylideneoctane

Uses of Undecan-4-olide: it is used as a food flavor. And it can be used to get 5-heptyl-tetrahydro-furan-2-ol. This reaction will need reagent i-Bu₂AlH and solvent toluene. The reaction time is 2 hours at reaction temperature of -78 °C. The yield is about 100%.

Undecan-4-olide can be used to get 5-heptyl-tetrahydro-furan-2-ol

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCCCCC)CC1
(2)InChI: InChI=1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
(3)InChIKey: PHXATPHONSXBIL-UHFFFAOYAL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	18500mg/kg (18500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.