dimethyl benzyl carbinyl butyrate
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IUPAC name :(1-cyclohexyl-2-methylpropan-2-yl) butanoate
InChI :InChI=1/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKey :SHSGYHAHMQLYRB-UHFFFAOYAH
SMILES :CCCC(=O)OC(C)(C)CC1=CC=CC=C1
cas number :10094-34-5
(EINECS) number :233-221-8
fema number :2394
coe number :2084
jecfa number :1656
fl. number :09.232
molar refractivity :65.33 ± 0.3 cm3
parachor :542.4 ± 4.0 cm3
index of refraction :1.493 ± 0.02
surface tension :33.8 ± 3.0 dyne/cm
density :0.979 ± 0.06 g/cm3
polarizability :25.90 ± 0.5 10-24cm3
XlogP : 3.80
molecular weight : 220.3074000 (IUPAC)
formula :C14 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.1000
fda reg :172.515
Suppliers :
Advanced Biotech :Dimethyl Benzyl Carbinyl Butyrate
Synthetic
Odor:  Floral
Apple :DMBCB,Dimethyl benzyl carbinyl butyrate
Berje :Dimethyl Benzyl Carbinyl Butyrate
Fleurchem :dimethyl benzyl carbinyl butyrate
IFF :Dimethyl Benzyl Carbinyl Butyrate
≥98%
Odor:  Fruity, Plum, Sweet
Fruitier and much more longer lasting than the corresponding acetate.
Inoue :DIMETHYL BENZYL CARBINYL BUTYRATE
John D. Walsh :Dimethyl Benzyl Carbinyl Butyrate
Moellhausen :DMBC butyrate
98% min. artifical kosher
Penta :dimethyl benzyl carbinyl butyrate
Polarome :DIMETHYL BENZYL CARBINYL BUTYRATE
SAFC Global® :a,a-Dimethylphenethyl butyrate
≥95%, FCC, Kosher
Odor:  herbaceous; plum.
Vigon :Dimethyl Benzyl Carbinyl Butyrate
FCC
Odor:  PRUNE-LIKE
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		floral green herbal fruity plum prune
Luebke, William tgsc, (1989)
odor sample from :International Flavors & Fragrances Inc.
odor description:
Floral, green, fruity, spicy and waxy with a seedy, berry nuance
Mosciano, Gerard P&F 22, No. 4, 75, (1997)
taste description:
at 20.00 ppm.  		Floral, green, herbal, musty and berry with a fresh melon nuance
Mosciano, Gerard P&F 22, No. 4, 75, (1997)
substantivity :100  Hour(s)
properties :
appearence :colorless clear oily liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.96000 to 0.98100 @ 25.00 °C.
pounds per gallon - calc. : 7.988 to 8.163
specific gravity :0.96800 to 0.97600 @ 20.00 °C.
pounds per gallon - calc. : 8.064 to 8.131
refractive index :1.48400 to 1.48900 @ 20.00 °C.
boiling point : 253.00 to 255.00 °C. @ 760.00 mm Hg
vapor density :7.6 ( Air = 1 )
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.06
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human experience : 10 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :110.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1020.00 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for dimethyl benzyl carbinyl butyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for dimethyl benzyl carbinyl butyrate flavor usage levels up to :
  20.0000 ppm in the flavor.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
msds :msds
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3082
 
WGK Germany :2
 
 
 
 
(1-cyclohexyl-2-methylpropan-2-yl) butanoate
(EINECS) number :233-221-8
RTECS :ET0130000 for cas# 10094-34-5
chemidplus :010094345
EPA Substance Registry Services :10094-34-5
references :
 
(1-cyclohexyl-2-methylpropan-2-yl) butanoate
fl. number :09.232
jecfa number :1656
NIST Chemistry WebBook :1399432603
pubchem :167703
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
 C of A
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzyl dimethyl carbinyl butyrate
 benzyl dimethyl carbinyl N-butyrate
 benzyl propyl butyrate
2-benzyl-2-propyl butyrate
 butanoic acid 1,1-dimethyl-2-phenyl ethyl ester
 butyric acid alpha,alpha-dimethyl phenethyl ester
(1-cyclohexyl-2-methylpropan-2-yl) butanoate
 dimethyl benzyl carbinyl butyrate
alpha,alpha-dimethyl phenethyl butyrate
alpha,alpha-dimethyl phenyl ethyl butyrate
1,1-dimethyl-2-phenyl ethyl butanoate
 prune butyrate
soluble in :
 alcohol
 dipropylene glycol
 fixed oils
insoluble in :
 water
 propylene glycol
stability :
 alcoholic lotion
 antiperspirant
 bleach
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 liquid detergent
 shampoo
 soap
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 acetoinFL/FR
 amber carbinolFR
isoamyl benzoateFL/FR
isoamyl phenyl acetateFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl salicylateFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobutyl cinnamateFL/FR
 caramel furanoneFL
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cassia bark oilFL/FR
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 costus valerolactoneFR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
alpha-damasconeFL/FR
beta-damasconeFL/FR
gamma-decalactoneFL/FR
 decanolFL/FR
 decyl acetateFL/FR
 dihydrojasmoneFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl maltolFL/FR
 ethyl phenyl acetateFL/FR
 ethyl vanillinFL/FR
isoeugenyl acetateFL/FR
 fennel seed oilFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 frankincense oilFL/FR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 geranyl acetateFL/FR
 grapefruit oilFL/FR
 grapefruit pentanolFR
 green acetateFR
 guaiacwood oilFL/FR
 hay absoluteFR
 heliotropinFL/FR
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
 labdanum resinoidFR
 lavender absoluteFL/FR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 maltolFL/FR
 melon nonenoateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl anthranilateFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl cyclopentenoloneFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 muguet carboxaldehydeFR
 musks 
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 nerolidolFL/FR
 neryl acetateFL/FR
 nonanalFL/FR
 nonanolFL/FR
 ocean propanalFL/FR
 orange oilFL/FR
 orangeflower absoluteFL/FR
 peony alcoholFR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl propionateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketoneFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 rose oxides 
 santallFR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 styralyl acetateFL/FR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verymossFR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
potential uses :
 angelica
 animal
 apple
 apple red apple
 apricot
 balsam
 bark
 basil
 beeswax cire d'abeille
 blossom tropical blossom
 boronia
 boysenberry
 brandy
 briar sweet briar eglantine
 broom genet genista
 butterscotch
 cassis black currant bud
 cherry
 cherry black cherry
 cherry blossom
 christmas blends
 crabapple blossom
 cucumber
 currant
 date
 davana
 elder blossom
 elderberry
 exotic
 fantasy blends
 fern fougere
 fig
 fir balsam
 fir needle
 floral
 flouve
 foliage
 frangipanni plumeria
 freesia
 fruit dried fruit
 fruit jam
 fruit tropical fruit
 gooseberry
 grape
 hibiscus
 honey miel
 honeysuckle chevrefeuille
 immortelle helichrysum everlasting
 incense
 iris blossom
 jackfruit
 kewda
 kiwi
 kiwi blossom
 kumquat
 licorice
 loganberry dewberry
 magnolia
 mandarin
 mango
 mango blossom
 marjoram
 melon
 melon watermelon muskmelon cantaloupe
 molasses
 mulberry
 orange blossom fleur d'oranger
 osmanthus
 pansy
 papaya
 passion blossom
 passion fruit
 peach
 peach blossom
 pear
 pear blossom
 pear prickly pear
 plum
 plum blossom
 plum mirabille blossom
 prune
 raspberry
 rhubarb
 rose
 rose red rose
 rose wild rose
 sap
 starfruit
 stock evening scented stock
 sweet pea pois de senteur
 tangerine
 tea
 tropical
 tulip
 violet
 wet fields
natural occurrence in :    note
 not found in nature  


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