Molecular formula
C10H12O2S

SMILES
C1=CC=C(C=C1)CCOC(=O)CS

Fragrance
Green	47.26%
Fruity	46.97%
Sulfurous	43.56%
Sweet	42.87%
Floral	39.34%
Honey	38.11%
Tropical	35.44%
Rose	32.05%
Vegetable	30.22%
Meaty	28.04%

 

Flavor
Sweet	70.9%
Floral	68.33%
Fruity	52.6%
Honey	51.63%
Rose	49.48%
Balsam	41.44%
Chocolate	35.84%
Waxy	34.18%
Hyacinth	30.63%
Musty	29.27%

 

Odor impact est.
Medium

XLogP3-AA
2.6

pKa est.
7.22 (neutral)

Molecular weight
196.27 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
294°C

Flash point

• 128.09 ˚C est.

• PHENYLETHYL-MERCAPTOACETATE
• BAVHARYRUNJMRH-UHFFFAOYSA-N

Phenylethyl-mercaptoacetate is a thiol-containing ester; it is typically used as an aroma chemical. In perfumery, it can act as an odorant and contribute sulfur notes, potentially serving as a fixative or scent modifier in formulations. In cosmetics and personal care, it is used as a fragrance ingredient to impart distinctive notes. It may be evaluated for flavor/aroma applications in flavor formulations, providing sulfur-containing aromatic notes within permissible limits. In industrial manufacturing, it can function as an intermediate for synthesizing other sulfur-containing fragrance compounds or specialty chemicals, and it can be incorporated into household products such as scented cleaners or air fresheners where fragrance components are required.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	124.1
methanol	185.32
isopropanol	53.45
water	0.59
ethyl acetate	107.9
n-propanol	70.68
acetone	327.89
n-butanol	55.37
acetonitrile	126.8
DMF	565.56
toluene	26.58
isobutanol	40.41
1,4-dioxane	277.51
methyl acetate	135.24
THF	261.74
2-butanone	148.1
n-pentanol	62.98
sec-butanol	42.14
n-hexane	2.39
ethylene glycol	69.52
NMP	296.56
cyclohexane	2.68
DMSO	1044.79
n-butyl acetate	86.03
n-octanol	19.83
chloroform	288.88
n-propyl acetate	91.84
acetic acid	262.36
dichloromethane	280.03
cyclohexanone	180.92
propylene glycol	54.92
isopropyl acetate	60.19
DMAc	473.79
2-ethoxyethanol	185.66
isopentanol	50.6
n-heptane	2.18
ethyl formate	67.22
1,2-dichloroethane	234.84
n-hexanol	45.59
2-methoxyethanol	248.19
isobutyl acetate	57.19
tetrachloromethane	15.02
n-pentyl acetate	41.83
transcutol	1107.36
n-heptanol	20.27
ethylbenzene	22.25
MIBK	67.93
2-propoxyethanol	123.02
tert-butanol	80.04
MTBE	59.55
2-butoxyethanol	71.64
propionic acid	96.1
o-xylene	25.02
formic acid	122.76
diethyl ether	78.66
m-xylene	23.98
p-xylene	29.87
chlorobenzene	71.05
dimethyl carbonate	63.39
n-octane	0.99
formamide	229.71
cyclopentanone	238.05
2-pentanone	99.3
anisole	94.42
cyclopentyl methyl ether	81.65
gamma-butyrolactone	261.69
1-methoxy-2-propanol	147.76
pyridine	174.12
3-pentanone	80.31
furfural	264.8
n-dodecane	1.44
diethylene glycol	159.9
diisopropyl ether	17.93
tert-amyl alcohol	60.37
acetylacetone	187.09
n-hexadecane	1.65
acetophenone	102.16
methyl propionate	94.2
isopentyl acetate	74.61
trichloroethylene	450.79
n-nonanol	20.35
cyclohexanol	43.51
benzyl alcohol	77.25
2-ethylhexanol	30.26
isooctanol	19.15
dipropyl ether	38.26
1,2-dichlorobenzene	78.19
ethyl lactate	55.2
propylene carbonate	113.35
n-methylformamide	162.3
2-pentanol	30.23
n-pentane	1.34
1-propoxy-2-propanol	81.11
1-methoxy-2-propyl acetate	107.05
2-(2-methoxypropoxy) propanol	120.66
mesitylene	16.0
ε-caprolactone	136.38
p-cymene	17.09
epichlorohydrin	302.3
1,1,1-trichloroethane	103.11
2-aminoethanol	91.2
morpholine-4-carbaldehyde	350.28
sulfolane	366.81
2,2,4-trimethylpentane	2.31
2-methyltetrahydrofuran	121.29
n-hexyl acetate	58.04
isooctane	1.68
2-(2-butoxyethoxy)ethanol	169.92
sec-butyl acetate	57.28
tert-butyl acetate	78.85
decalin	4.27
glycerin	112.98
diglyme	347.18
acrylic acid	119.14
isopropyl myristate	27.12
n-butyric acid	93.84
acetyl acetate	88.82
di(2-ethylhexyl) phthalate	36.82
ethyl propionate	69.63
nitromethane	495.29
1,2-diethoxyethane	166.65
benzonitrile	82.95
trioctyl phosphate	21.51
1-bromopropane	61.54
gamma-valerolactone	314.44
n-decanol	15.87
triethyl phosphate	42.12
4-methyl-2-pentanol	24.49
propionitrile	64.87
vinylene carbonate	116.53
1,1,2-trichlorotrifluoroethane	259.06
DMS	99.18
cumene	18.3
2-octanol	12.79
2-hexanone	89.68
octyl acetate	33.26
limonene	23.83
1,2-dimethoxyethane	280.54
ethyl orthosilicate	38.59
tributyl phosphate	33.92
diacetone alcohol	108.83
N,N-dimethylaniline	66.63
acrylonitrile	111.41
aniline	61.97
1,3-propanediol	99.4
bromobenzene	62.97
dibromomethane	140.78
1,1,2,2-tetrachloroethane	328.39
2-methyl-cyclohexyl acetate	57.9
tetrabutyl urea	47.59
diisobutyl methanol	20.42
2-phenylethanol	59.79
styrene	33.22
dioctyl adipate	56.66
dimethyl sulfate	150.35
ethyl butyrate	63.75
methyl lactate	71.55
butyl lactate	48.81
diethyl carbonate	54.15
propanediol butyl ether	85.42
triethyl orthoformate	50.9
p-tert-butyltoluene	16.47
methyl 4-tert-butylbenzoate	74.24
morpholine	270.76
tert-butylamine	36.79
n-dodecanol	12.73
dimethoxymethane	196.15
ethylene carbonate	87.98
cyrene	116.34
2-ethoxyethyl acetate	99.82
2-ethylhexyl acetate	57.95
1,2,4-trichlorobenzene	110.09
4-methylpyridine	122.39
dibutyl ether	36.7
2,6-dimethyl-4-heptanol	20.42
DEF	146.96
dimethyl isosorbide	167.97
tetrachloroethylene	184.36
eugenol	86.56
triacetin	112.12
span 80	83.73
1,4-butanediol	52.92
1,1-dichloroethane	137.83
2-methyl-1-pentanol	55.94
methyl formate	122.3
2-methyl-1-butanol	44.64
n-decane	1.95
butyronitrile	57.23
3,7-dimethyl-1-octanol	26.38
1-chlorooctane	12.48
1-chlorotetradecane	6.39
n-nonane	1.56
undecane	1.64
tert-butylcyclohexane	3.99
cyclooctane	1.02
cyclopentanol	50.09
tetrahydropyran	131.53
tert-amyl methyl ether	47.31
2,5,8-trioxanonane	243.56
1-hexene	17.5
2-isopropoxyethanol	117.02
2,2,2-trifluoroethanol	78.97
methyl butyrate	92.46

Scent© AI