terpinyl butyrate
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IUPAC name :2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate
InChI :InChI=1/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
InChIKey :LWKWNIYBQLKBMQ-UHFFFAOYAM
SMILES :CCCC(=O)OC(C)(C)C1CCC(=CC1)C
cas number :2153-28-8
(EINECS) number :218-445-6
fema number :3049
coe number :278
jecfa number :370
fl. number :09.052
molar refractivity :65.84 ± 0.3 cm3
parachor :564.8 ± 6.0 cm3
index of refraction :1.467 ± 0.02
surface tension :32.2 ± 3.0 dyne/cm
density :0.946 ± 0.06 g/cm3
polarizability :26.10 ± 0.5 10-24cm3
XlogP : 3.90
molecular weight : 224.3391600 (IUPAC)
formula :C14 H24 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Fleurchem :terpinyl butyrate
natural
Fontarome :ALPHA-TERPINYL BUTYRATE
Odor:  Characteristic, rosemary-like, acrid, fruity, balsamic undernote
Inoue :TERPINYL BUTYRATE
Penta :terpinyl butyrate
SAFC Global® :Terpinyl butyrate
≥95% (mixture of isomers)
Odor:  apple
Vigon :Terpinyl Butyrate
Odor:  BALSAMIC-FLORAL, SWEET AND FRUITY
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		sour rosemary fruity balsam
taste description:
bittersweet plum
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   sum of isomers
equivalence factor for assay :112.17
Food Chemicals Codex Listed :No
specific gravity :0.93800 @ 25.00 °C.
specific gravity :0.96200 to 0.96800 @ 15.50 °C.
pounds per gallon - calc. : 8.005 to 8.055
refractive index :1.46300 to 1.46800 @ 20.00 °C.
boiling point : 244.00 to 246.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.73
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :5.10 (μg/capita/day)
 
recommendation for terpinyl butyrate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for terpinyl butyrate flavor usage levels up to :
  210.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate
(EINECS) number :218-445-6
chemidplus :002153288
EPA Substance Registry Services :2153-28-8
references :
 
2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate
fl. number :09.052
jecfa number :370
NIST Chemistry WebBook :1270937583
pubchem :203829
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 butanoic acid 1-methyl-1-(4-methyl-3-cyclohexen-1-yl) ethyl ester
 butyric acid para-menth-1-en-8-yl ester
para-menth-1-en-8-ol butyrate
para-menth-1-en-8-yl butyrate
 methyl methyl cyclohexenyl ethyl butyrate
1-methyl-1-(4-methyl-3-cyclohexen-1-yl) ethyl butyrate
2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
alpha-amyl cinnamaldehydeFL/FR
alpha-amyl cinnamyl acetateFL/FR
 amyl furoateFL/FR
isoamyl heptanoateFL/FR
para-anisyl propionateFL/FR
 benzyl acetoneFL/FR
 benzyl methyl tiglateFL
 butyl benzoateFL/FR
isobutyl cinnamateFL/FR
 butyl heptanoateFL/FR
isobutyl heptanoateFL/FR
 butyl levulinateFL/FR
isobutyl methyl ketoneFL/FR
 butyl tiglateFL/FR
 cassis methanolFR
 chamomile propionateFR
 chamomile valerateFR
 cinnamyl anthranilateFR
 cinnamyl butyrateFL/FR
(E)-cinnamyl butyrateFL/FR
 cinnamyl formateFL/FR
 cinnamyl propionateFL/FR
 cuminyl acetateFL/FR
 diethyl malateFL
 dimethyl benzyl carbinyl butyrateFL/FR
 ethyl 4-pentenoateFL/FR
 ethyl cinnamateFL/FR
 geranyl tiglateFL/FR
(E)-2-hexenoic acidFL
 hexyl cinnamate 
 hexyl tiglateFL/FR
 jasmin absoluteFL/FR
 linalyl octanoateFL/FR
para-menth-1-ene-9-olFL/FR
 menthadienyl formateFR
1-para-menthen-9-yl acetateFL/FR
 menthone-8-thioacetateFL
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
2-methyl butyl isovalerateFL/FR
 methyl hexyl etherFL/FR
 myrtenyl acetateFL/FR
 nonan-3-yl acetateFL/FR
3-nonanoneFL/FR
3-octanon-1-olFL/FR
 octyl benzoateFR
 orris capronateFL/FR
beta-sesquiphellandrene 
3-phenyl propyl isobutyrateFL/FR
 phenyl salicylateFR
 prenyl benzoateFL/FR
 propyl 2-furan acrylateFL/FR
 rose undeceneFR
 rue flower oil colombia 
 rue oilFL/FR
 santalyl butyrateFL/FR
 spathulenol 
 spicy acetoacetateFL/FR
 tagete flower oil rwandaFL/FR
 tagete oilFL/FR
 tagete oil CO2 extractFL/FR
 tricyclodecenyl propionateFR
 viridiflorolFL/FR
potential uses :
 apricot
 balsam
 banana
 bergamot
 cherry
 chocolate cocoa
 cranberry
 currant
 cypress
 gooseberry
 gorse
 heather
 melon watermelon muskmelon cantaloupe
 niaouli
 orchid
 outdoors fresh outdoors
 peach
 pine
 plum
 plum greengage plum
 tweed
 woodruff asperula
natural occurrence in :    note
 cypress  
 niaouli S

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