Molecular formula
C13H24O2

SMILES
CCCCCCCCC1CCCOC1=O

Fragrance
Fruity	73.3%
Fatty	71.65%
Sweet	65.86%
Waxy	65.38%
Peach	61.13%
Coconut	60.04%
Floral	58.61%
Creamy	58.07%
Oily	57.51%
Lactonic	51.46%

 

Flavor
Waxy	66.39%
Fatty	66.11%
Creamy	63.4%
Fruity	62.06%
Peach	58.39%
Coconut	57.52%
Oily	55.38%
Sweet	53.89%
Fresh	39.03%
Fat	35.92%

 

Odor impact est.
Medium

XLogP3-AA
4.7

pKa est.
7.45 (neutral)

Molecular weight
212.33 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
290°C

Flash point

• 122.19 ˚C est.

• SCHEMBL2979522

3-Octyloxan-2-one is primarily used as an odorant in perfumery and flavor applications, where its coconut- and fruity-tinged notes contribute to base and middle notes and it may function as a fixative to extend fragrance longevity. In cosmetics and personal care, it is evaluated as a fragrance ingredient and conditioning additive for creams, lotions, and hair-care formulations. It can also be encountered in household products such as air fresheners and cleaners as a fragrance component. In industrial manufacturing, it may serve as a specialty intermediate in fragrance-related chemical syntheses, and in the polymers/plastics sector it can be explored as a building block for fragrance-release materials or as a specialty plasticizer, with usage limited by formulation constraints and local regulations.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	4795.23
methanol	4377.72
isopropanol	4579.48
water	0.04
ethyl acetate	7803.16
n-propanol	4091.63
acetone	10202.96
n-butanol	3799.09
acetonitrile	6393.55
DMF	5056.77
toluene	2362.83
isobutanol	2998.98
1,4-dioxane	5466.33
methyl acetate	4604.59
THF	7089.03
2-butanone	6903.9
n-pentanol	2294.96
sec-butanol	3497.77
n-hexane	570.48
ethylene glycol	155.0
NMP	3196.88
cyclohexane	994.95
DMSO	5666.45
n-butyl acetate	5510.74
n-octanol	833.13
chloroform	10283.04
n-propyl acetate	4976.98
acetic acid	2367.91
dichloromethane	10460.49
cyclohexanone	8727.56
propylene glycol	414.33
isopropyl acetate	4690.53
DMAc	2907.93
2-ethoxyethanol	2458.67
isopentanol	3373.66
n-heptane	217.06
ethyl formate	3307.32
1,2-dichloroethane	7678.16
n-hexanol	2021.61
2-methoxyethanol	3979.02
isobutyl acetate	2450.36
tetrachloromethane	1333.39
n-pentyl acetate	2950.37
transcutol	9662.46
n-heptanol	810.44
ethylbenzene	1068.79
MIBK	3155.1
2-propoxyethanol	2825.41
tert-butanol	4323.26
MTBE	5744.11
2-butoxyethanol	1697.53
propionic acid	2430.97
o-xylene	1114.13
formic acid	335.04
diethyl ether	7313.77
m-xylene	1280.44
p-xylene	1331.3
chlorobenzene	3508.18
dimethyl carbonate	834.89
n-octane	89.36
formamide	800.6
cyclopentanone	6782.47
2-pentanone	6839.89
anisole	1975.2
cyclopentyl methyl ether	4117.57
gamma-butyrolactone	6382.07
1-methoxy-2-propanol	3210.88
pyridine	6655.19
3-pentanone	3629.29
furfural	4152.22
n-dodecane	60.8
diethylene glycol	1134.86
diisopropyl ether	1604.71
tert-amyl alcohol	3230.15
acetylacetone	4810.3
n-hexadecane	76.5
acetophenone	1800.03
methyl propionate	3804.74
isopentyl acetate	4057.81
trichloroethylene	11217.65
n-nonanol	707.47
cyclohexanol	3487.66
benzyl alcohol	1396.52
2-ethylhexanol	1288.67
isooctanol	754.32
dipropyl ether	2211.93
1,2-dichlorobenzene	2714.74
ethyl lactate	847.65
propylene carbonate	3170.08
n-methylformamide	2703.45
2-pentanol	2861.81
n-pentane	411.94
1-propoxy-2-propanol	2596.77
1-methoxy-2-propyl acetate	3058.56
2-(2-methoxypropoxy) propanol	1248.97
mesitylene	806.81
ε-caprolactone	6283.16
p-cymene	546.0
epichlorohydrin	7306.29
1,1,1-trichloroethane	6630.41
2-aminoethanol	704.56
morpholine-4-carbaldehyde	3450.19
sulfolane	5124.0
2,2,4-trimethylpentane	176.08
2-methyltetrahydrofuran	6811.34
n-hexyl acetate	2952.25
isooctane	163.98
2-(2-butoxyethoxy)ethanol	2015.9
sec-butyl acetate	2970.27
tert-butyl acetate	3667.4
decalin	322.12
glycerin	466.14
diglyme	4223.0
acrylic acid	1347.35
isopropyl myristate	839.52
n-butyric acid	5301.63
acetyl acetate	2969.54
di(2-ethylhexyl) phthalate	583.88
ethyl propionate	3408.27
nitromethane	5203.02
1,2-diethoxyethane	4766.32
benzonitrile	2936.34
trioctyl phosphate	438.84
1-bromopropane	5343.41
gamma-valerolactone	7264.94
n-decanol	455.98
triethyl phosphate	687.51
4-methyl-2-pentanol	1278.66
propionitrile	4960.87
vinylene carbonate	2697.4
1,1,2-trichlorotrifluoroethane	3123.69
DMS	1583.54
cumene	611.99
2-octanol	696.46
2-hexanone	4048.85
octyl acetate	999.31
limonene	953.8
1,2-dimethoxyethane	5155.77
ethyl orthosilicate	682.35
tributyl phosphate	657.1
diacetone alcohol	2577.13
N,N-dimethylaniline	978.23
acrylonitrile	4539.01
aniline	2486.16
1,3-propanediol	1648.37
bromobenzene	4022.94
dibromomethane	7503.75
1,1,2,2-tetrachloroethane	8246.47
2-methyl-cyclohexyl acetate	1390.28
tetrabutyl urea	771.2
diisobutyl methanol	722.25
2-phenylethanol	1334.75
styrene	1657.02
dioctyl adipate	1083.7
dimethyl sulfate	1113.22
ethyl butyrate	2869.7
methyl lactate	931.63
butyl lactate	1445.15
diethyl carbonate	1445.43
propanediol butyl ether	1246.35
triethyl orthoformate	1438.84
p-tert-butyltoluene	503.55
methyl 4-tert-butylbenzoate	1190.72
morpholine	7976.64
tert-butylamine	2713.18
n-dodecanol	324.26
dimethoxymethane	3325.07
ethylene carbonate	2726.85
cyrene	826.53
2-ethoxyethyl acetate	3102.67
2-ethylhexyl acetate	2799.45
1,2,4-trichlorobenzene	2859.2
4-methylpyridine	6294.36
dibutyl ether	2364.37
2,6-dimethyl-4-heptanol	722.25
DEF	5424.48
dimethyl isosorbide	1937.54
tetrachloroethylene	4838.21
eugenol	1066.01
triacetin	1793.46
span 80	1172.26
1,4-butanediol	541.53
1,1-dichloroethane	8701.97
2-methyl-1-pentanol	1937.17
methyl formate	1594.82
2-methyl-1-butanol	2846.62
n-decane	127.71
butyronitrile	5822.67
3,7-dimethyl-1-octanol	976.29
1-chlorooctane	803.29
1-chlorotetradecane	237.72
n-nonane	129.13
undecane	82.69
tert-butylcyclohexane	272.19
cyclooctane	240.51
cyclopentanol	2957.24
tetrahydropyran	9112.37
tert-amyl methyl ether	3007.38
2,5,8-trioxanonane	2102.24
1-hexene	2564.3
2-isopropoxyethanol	1875.8
2,2,2-trifluoroethanol	523.61
methyl butyrate	5270.17

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