Molecular formula
C10H20O2

SMILES
[2H]CCC(CCCCC)OC(=O)C

Safety labels

Fragrance
Floral	66.94%
Fruity	57.9%
Green	48.21%
Oily	47.27%
Fresh	47.05%
Herbal	45.06%
Sweet	43.28%
Waxy	38.5%
Citrus	38.39%
Jasmin	38.05%

 

Flavor
Fruity	53.6%
Floral	41.56%
Green	41.44%
Herbal	40.65%
Tropical	39.89%
Oily	36.35%
Woody	34.6%
Fresh	31.94%
Mushroom	30.35%
Spicy	28.78%

 

Odor impact est.
Medium

XLogP3-AA
3.4

pKa est.
17.31 (strong base)

Molecular weight
173.27 g/mol

Flash point

• 77.18 ˚C est.

• CID 9989713

1-Deuteriooctan-3-yl acetate is mainly used as an isotopically labeled ester for analytical and mechanistic work. In practice, it serves as a robust internal standard for GC–MS and LC–MS quantification of esters and related fragrance compounds in flavors, cosmetics, and environmental samples. It is commonly employed in reaction kinetics and mechanistic studies to assess kinetic isotope effects in ester hydrolysis and related transformations. It also functions as a tracer for monitoring ester degradation and pathways in polymer matrices, coatings, and environmental settings, supporting QA/QC in fragrance and consumer-product analysis. Additionally, as a deuterium-labeled surrogate, it may aid method development and calibration for analytical workflows in the fragrance and cosmetics industries.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	12852.28
methanol	15313.43
isopropanol	11460.0
water	1.87
ethyl acetate	5218.72
n-propanol	9401.87
acetone	9970.03
n-butanol	8222.91
acetonitrile	7058.55
DMF	6585.55
toluene	1858.93
isobutanol	7409.16
1,4-dioxane	6938.59
methyl acetate	3893.76
THF	8391.7
2-butanone	5629.09
n-pentanol	5146.61
sec-butanol	8428.62
n-hexane	2699.03
ethylene glycol	1298.91
NMP	4245.58
cyclohexane	2141.93
DMSO	6461.67
n-butyl acetate	4130.08
n-octanol	1872.62
chloroform	9065.6
n-propyl acetate	3029.46
acetic acid	5101.85
dichloromethane	7675.48
cyclohexanone	7272.62
propylene glycol	2254.21
isopropyl acetate	3403.55
DMAc	3720.28
2-ethoxyethanol	3879.01
isopentanol	6466.87
n-heptane	642.6
ethyl formate	3002.98
1,2-dichloroethane	5181.19
n-hexanol	5308.57
2-methoxyethanol	6433.04
isobutyl acetate	1830.05
tetrachloromethane	1725.12
n-pentyl acetate	2216.04
transcutol	7295.88
n-heptanol	1604.1
ethylbenzene	1112.96
MIBK	2758.8
2-propoxyethanol	4862.09
tert-butanol	10621.64
MTBE	7975.62
2-butoxyethanol	2145.07
propionic acid	4371.8
o-xylene	1098.73
formic acid	1413.14
diethyl ether	7467.02
m-xylene	1211.1
p-xylene	1388.6
chlorobenzene	2435.12
dimethyl carbonate	718.93
n-octane	260.58
formamide	1809.45
cyclopentanone	5663.0
2-pentanone	5025.26
anisole	1773.3
cyclopentyl methyl ether	4961.21
gamma-butyrolactone	5254.83
1-methoxy-2-propanol	4779.67
pyridine	4535.54
3-pentanone	2873.72
furfural	3389.76
n-dodecane	151.15
diethylene glycol	2593.81
diisopropyl ether	1907.31
tert-amyl alcohol	7958.43
acetylacetone	3394.34
n-hexadecane	175.56
acetophenone	1362.14
methyl propionate	2909.81
isopentyl acetate	3408.82
trichloroethylene	6837.12
n-nonanol	1399.49
cyclohexanol	6458.47
benzyl alcohol	1655.15
2-ethylhexanol	2487.67
isooctanol	1307.36
dipropyl ether	2759.2
1,2-dichlorobenzene	1834.36
ethyl lactate	952.26
propylene carbonate	2707.48
n-methylformamide	3900.53
2-pentanol	5485.13
n-pentane	1609.58
1-propoxy-2-propanol	3562.42
1-methoxy-2-propyl acetate	2351.07
2-(2-methoxypropoxy) propanol	1434.24
mesitylene	811.29
ε-caprolactone	5367.9
p-cymene	614.99
epichlorohydrin	5922.19
1,1,1-trichloroethane	5157.19
2-aminoethanol	3263.74
morpholine-4-carbaldehyde	4095.96
sulfolane	5147.49
2,2,4-trimethylpentane	477.06
2-methyltetrahydrofuran	7780.08
n-hexyl acetate	3044.86
isooctane	368.8
2-(2-butoxyethoxy)ethanol	2252.69
sec-butyl acetate	1973.73
tert-butyl acetate	3170.75
decalin	648.21
glycerin	1800.13
diglyme	3707.8
acrylic acid	2537.83
isopropyl myristate	864.69
n-butyric acid	6468.2
acetyl acetate	2128.28
di(2-ethylhexyl) phthalate	688.45
ethyl propionate	2253.3
nitromethane	6238.36
1,2-diethoxyethane	3371.28
benzonitrile	2409.43
trioctyl phosphate	564.93
1-bromopropane	4971.93
gamma-valerolactone	6384.25
n-decanol	893.35
triethyl phosphate	614.69
4-methyl-2-pentanol	2329.63
propionitrile	5248.56
vinylene carbonate	2334.82
1,1,2-trichlorotrifluoroethane	3382.51
DMS	1252.2
cumene	717.16
2-octanol	1362.87
2-hexanone	3726.65
octyl acetate	1100.06
limonene	1257.14
1,2-dimethoxyethane	6634.88
ethyl orthosilicate	693.96
tributyl phosphate	754.61
diacetone alcohol	2923.44
N,N-dimethylaniline	1126.24
acrylonitrile	4622.63
aniline	2573.59
1,3-propanediol	4281.29
bromobenzene	2573.15
dibromomethane	6341.02
1,1,2,2-tetrachloroethane	6618.06
2-methyl-cyclohexyl acetate	1370.96
tetrabutyl urea	897.89
diisobutyl methanol	1087.71
2-phenylethanol	1671.27
styrene	1445.07
dioctyl adipate	1091.85
dimethyl sulfate	1102.18
ethyl butyrate	2019.18
methyl lactate	1128.98
butyl lactate	1413.87
diethyl carbonate	1019.73
propanediol butyl ether	2080.71
triethyl orthoformate	1217.59
p-tert-butyltoluene	610.05
methyl 4-tert-butylbenzoate	1141.97
morpholine	9352.78
tert-butylamine	7412.26
n-dodecanol	629.25
dimethoxymethane	3281.02
ethylene carbonate	2396.82
cyrene	1143.59
2-ethoxyethyl acetate	2003.84
2-ethylhexyl acetate	2367.38
1,2,4-trichlorobenzene	1946.0
4-methylpyridine	5253.23
dibutyl ether	2580.32
2,6-dimethyl-4-heptanol	1087.71
DEF	4644.5
dimethyl isosorbide	2047.39
tetrachloroethylene	4408.37
eugenol	1123.67
triacetin	1541.53
span 80	1577.81
1,4-butanediol	1782.02
1,1-dichloroethane	6506.55
2-methyl-1-pentanol	3935.22
methyl formate	2297.25
2-methyl-1-butanol	6064.44
n-decane	316.94
butyronitrile	6385.06
3,7-dimethyl-1-octanol	1717.66
1-chlorooctane	1244.79
1-chlorotetradecane	362.4
n-nonane	366.18
undecane	205.63
tert-butylcyclohexane	642.02
cyclooctane	491.96
cyclopentanol	6091.1
tetrahydropyran	9901.31
tert-amyl methyl ether	4492.52
2,5,8-trioxanonane	2134.66
1-hexene	5846.35
2-isopropoxyethanol	2757.13
2,2,2-trifluoroethanol	1079.63
methyl butyrate	3595.86

Scent© AI