Molecular formula
C33H56O2

SMILES
CCC(=O)O.CC1(C2CCC(C1C2)(C)C3(CCC4CC3(C4(C)C)C5(CCC6CC5C6(C)C)C)C)C

Fragrance
Sour	75.82%
Cheesy	71.3%
Pungent	52.64%
Sharp	52.54%
Dairy	44.55%
Sweaty	43.11%
Buttery	40.15%
Milky	38.93%
Odorless	36.72%
Caramellic	34.08%

 

Flavor
Pungent	61.22%
Rancid	53.09%
Sour	50.92%
Acidic	48.53%
Vinegar	47.9%
Cheese	43.43%
Sweat	40.77%
Odorless	40.12%
Sharp	38.47%
Cheesy	31.88%

 

Odor impact est.
High

pKa est.
8.01 (weak base)

Molecular weight
484.8 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Very fast

Boiling point est.
141°C

Flash point

• 54.26 ˚C est.

• SCHEMBL129844

Propanoic acid;2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2, bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane is a bulky carboxylic acid-derived scaffold that can serve as a synthetic building block in specialty chemical syntheses. In industrial manufacturing, it may be used as an intermediate for the preparation of complex polymers and resin systems. In polymers/plastics and coatings/inks, it can function as a functionalized feedstock or modifier to tailor properties such as toughness or adhesion. In fragrance and perfumery, it could be evaluated as a fragrance intermediate or fixative given its hydrophobic scaffold. In cosmetics/personal care, it may be explored as a fragrance-related component or formulation constituent within regulatory limits. In pharmaceuticals, it may be utilized as a chiral building block or intermediate for complex molecules, subject to regulation. These applications depend on local regulations and formulation constraints.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	253.27
methanol	426.7
isopropanol	147.35
water	789.39
ethyl acetate	22.78
n-propanol	138.27
acetone	78.89
n-butanol	122.64
acetonitrile	69.48
DMF	327.98
toluene	4.96
isobutanol	118.92
1,4-dioxane	61.18
methyl acetate	43.16
THF	87.24
2-butanone	48.19
n-pentanol	89.11
sec-butanol	112.96
n-hexane	7.49
ethylene glycol	173.94
NMP	267.07
cyclohexane	3.25
DMSO	237.56
n-butyl acetate	16.73
n-octanol	39.27
chloroform	30.57
n-propyl acetate	21.06
acetic acid	335.26
dichloromethane	39.71
cyclohexanone	56.73
propylene glycol	163.34
isopropyl acetate	17.8
DMAc	237.29
2-ethoxyethanol	148.96
isopentanol	113.4
n-heptane	3.11
ethyl formate	69.94
1,2-dichloroethane	24.95
n-hexanol	48.61
2-methoxyethanol	243.84
isobutyl acetate	13.67
tetrachloromethane	11.79
n-pentyl acetate	29.67
transcutol	212.89
n-heptanol	44.28
ethylbenzene	6.24
MIBK	27.06
2-propoxyethanol	86.1
tert-butanol	153.35
MTBE	44.09
2-butoxyethanol	91.66
propionic acid	146.93
o-xylene	8.12
formic acid	448.35
diethyl ether	22.22
m-xylene	6.21
p-xylene	9.99
chlorobenzene	9.62
dimethyl carbonate	20.37
n-octane	2.45
formamide	427.11
cyclopentanone	88.98
2-pentanone	33.97
anisole	21.76
cyclopentyl methyl ether	30.15
gamma-butyrolactone	126.83
1-methoxy-2-propanol	142.5
pyridine	37.94
3-pentanone	19.22
furfural	140.41
n-dodecane	2.01
diethylene glycol	108.02
diisopropyl ether	8.26
tert-amyl alcohol	145.34
acetylacetone	39.4
n-hexadecane	2.01
acetophenone	27.5
methyl propionate	28.06
isopentyl acetate	19.91
trichloroethylene	38.37
n-nonanol	33.07
cyclohexanol	55.96
benzyl alcohol	43.04
2-ethylhexanol	25.21
isooctanol	36.38
dipropyl ether	10.86
1,2-dichlorobenzene	12.59
ethyl lactate	26.6
propylene carbonate	66.37
n-methylformamide	236.57
2-pentanol	64.85
n-pentane	5.77
1-propoxy-2-propanol	53.35
1-methoxy-2-propyl acetate	21.15
2-(2-methoxypropoxy) propanol	71.09
mesitylene	5.65
ε-caprolactone	62.14
p-cymene	5.89
epichlorohydrin	82.74
1,1,1-trichloroethane	16.41
2-aminoethanol	251.96
morpholine-4-carbaldehyde	193.24
sulfolane	174.79
2,2,4-trimethylpentane	5.42
2-methyltetrahydrofuran	62.31
n-hexyl acetate	39.35
isooctane	3.12
2-(2-butoxyethoxy)ethanol	100.34
sec-butyl acetate	13.42
tert-butyl acetate	24.0
decalin	3.31
glycerin	229.16
diglyme	140.38
acrylic acid	154.63
isopropyl myristate	12.8
n-butyric acid	123.49
acetyl acetate	18.16
di(2-ethylhexyl) phthalate	26.21
ethyl propionate	15.71
nitromethane	256.98
1,2-diethoxyethane	34.01
benzonitrile	28.45
trioctyl phosphate	18.21
1-bromopropane	14.55
gamma-valerolactone	143.06
n-decanol	23.82
triethyl phosphate	11.82
4-methyl-2-pentanol	42.91
propionitrile	40.12
vinylene carbonate	59.97
1,1,2-trichlorotrifluoroethane	112.65
DMS	22.68
cumene	8.09
2-octanol	31.41
2-hexanone	28.54
octyl acetate	20.35
limonene	8.25
1,2-dimethoxyethane	133.54
ethyl orthosilicate	11.88
tributyl phosphate	20.04
diacetone alcohol	68.83
N,N-dimethylaniline	26.63
acrylonitrile	60.23
aniline	26.85
1,3-propanediol	220.92
bromobenzene	6.0
dibromomethane	22.67
1,1,2,2-tetrachloroethane	35.09
2-methyl-cyclohexyl acetate	17.73
tetrabutyl urea	27.98
diisobutyl methanol	14.82
2-phenylethanol	29.69
styrene	6.94
dioctyl adipate	23.38
dimethyl sulfate	46.77
ethyl butyrate	13.63
methyl lactate	51.25
butyl lactate	42.4
diethyl carbonate	10.37
propanediol butyl ether	119.07
triethyl orthoformate	13.14
p-tert-butyltoluene	5.94
methyl 4-tert-butylbenzoate	43.12
morpholine	95.8
tert-butylamine	81.17
n-dodecanol	16.77
dimethoxymethane	69.06
ethylene carbonate	43.75
cyrene	67.98
2-ethoxyethyl acetate	37.2
2-ethylhexyl acetate	13.57
1,2,4-trichlorobenzene	16.32
4-methylpyridine	42.14
dibutyl ether	18.66
2,6-dimethyl-4-heptanol	14.82
DEF	69.07
dimethyl isosorbide	69.9
tetrachloroethylene	33.53
eugenol	56.0
triacetin	37.7
span 80	69.13
1,4-butanediol	126.18
1,1-dichloroethane	20.31
2-methyl-1-pentanol	89.67
methyl formate	142.73
2-methyl-1-butanol	110.98
n-decane	3.14
butyronitrile	50.52
3,7-dimethyl-1-octanol	33.54
1-chlorooctane	9.35
1-chlorotetradecane	4.3
n-nonane	3.17
undecane	2.41
tert-butylcyclohexane	4.4
cyclooctane	1.66
cyclopentanol	90.13
tetrahydropyran	33.91
tert-amyl methyl ether	38.81
2,5,8-trioxanonane	103.1
1-hexene	16.63
2-isopropoxyethanol	85.38
2,2,2-trifluoroethanol	154.43
methyl butyrate	32.87

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