isobutyl benzyl carbinol
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IUPAC name :4-methyl-1-phenylpentan-2-ol
InChI :InChI=1/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKey :IUADYGVMSDKSMB-UHFFFAOYAD
SMILES :CC(C)CC(CC1=CC=CC=C1)O
cas number :7779-78-4
(EINECS) number :231-939-6
beilstein number :3243559
fema number :2208
coe number :2031
jecfa number :827
fl. number :02.065
molar refractivity :55.78 ± 0.3 cm3
parachor :454.5 ± 4.0 cm3
index of refraction :1.509 ± 0.02
surface tension :35.2 ± 3.0 dyne/cm
density :0.955 ± 0.06 g/cm3
polarizability :22.11 ± 0.5 10-24cm3
XlogP : 3.30
XlogP3 : 3.50
molecular weight : 178.2707200 (IUPAC)
formula :C12 H18 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Penta :isobutyl benzyl carbinol
SAFC Global® :a-Isobutylphenethyl alcohol
98%
Odor:  musty; green; herbaceous; floral
TCI AMERICA :4-Methyl-1-phenyl-2-pentanol
>96.0%(GC)
organoleptics :
odor type :green
odor strength :medium
odor description:
at 100.00 %.  		green floral herbal celery creamy
taste description:
at 10.00 ppm.  		Warm, amber sclarolide herbaceous celery-like with oily and creamy nuances
Mosciano, Gerard, Organoleptic Characteristics of Flavor Materials P&F 6th ed., 30, 42, (2005)
properties :
appearence :colorless clear oily liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94000 to 0.94800 @ 25.00 °C.
pounds per gallon - calc. : 7.822 to 7.888
specific gravity :0.94100 to 0.94900 @ 20.00 °C.
pounds per gallon - calc. : 7.839 to 7.906
refractive index :1.50100 to 1.50600 @ 20.00 °C.
boiling point : 250.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 3.12
safety :
most important hazard(s) :Xn N - Harmful, Dangerous for the environment.
  R 22 - Harmful if swallowed.
R 36 - Irritating to eyes.
R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 36/39 - Wear suitable clothing and eye/face protection.
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) :24.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :3.00 (μg/capita/day)
 
recommendation for isobutyl benzyl carbinol fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for isobutyl benzyl carbinol flavor usage levels up to :
  50.0000 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
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
4-methyl-1-phenylpentan-2-ol
(EINECS) number :231-939-6
RTECS :DA0513300 for cas# 7779-78-4
chemidplus :007779784
EPA Substance Registry Services :7779-78-4
references :
Leffingwell :chirality
 
4-methyl-1-phenylpentan-2-ol
fl. number :02.065
jecfa number :827
NIST Chemistry WebBook :4152181978
pubchem :204214
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzyl isoamyl alcohol
 benzyl isobutyl carbinol
isobutyl benzyl carbinol
alpha-isobutyl phenethyl alcohol
alpha-isobutyl phenyl ethyl alcohol
4-methyl-1-phenyl-2-pentanol
2-methyl propyl benzyl carbinol
alpha-(2-methyl propyl) benzene ethanol
4-methyl-1-phenyl pentan-2-ol
4-methyl-1-phenylpentan-2-ol
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
6-acetoxydihydrotheaspiraneFL/FR
 amber dodecaneFR
isoamyl 3-(2-furan) propionateFL/FR
 amyl benzoateFL/FR
alpha-amyl cinnamyl formateFL/FR
 amyl salicylateFL/FR
isoamyl salicylateFL/FR
 angelica root oilFL/FR
 anisyl propanal / methyl anthranilate schiff's baseFR
 basil absolute sweetFL/FR
 benzyl methyl etherFL/FR
beta-bisabololFL/FR
 bois de rose oilFL/FR
isobutyl angelateFL/FR
alpha-butyl cinnamaldehydeFL/FR
3-butyl phthalideFL/FR
isobutyl quinolineFR
 butyl tiglateFL/FR
3-butylidene phthalideFL/FR
alpha-campholenic aldehydeFL/FR
 carnation absoluteFR
 carrot seed oil spainFR
 celery ketoneFL/FR
 celery leaf oilFL/FR
 celery seed oilFL/FR
 celery seed oil CO2 extractFL/FR
 celery seed oleoresinFL
 celery undeceneFR
 chamomile isobutyrateFR
 chamomile oilFL/FR
 chrysanthemum ketoneFR
 chrysanthemum oxideFL/FR
 cinnamyl formateFL/FR
 citral dimethyl acetalFL/FR
 citronellyl acetateFL/FR
 citronellyl propionateFL/FR
 clary sage absoluteFL/FR
 coranolFR
 coriander seed absoluteFL/FR
 coriander seed oilFL/FR
 cubeb oilFL/FR
(-)-cubenol 
 cumin carbinolFR
 cuminyl acetaldehydeFL/FR
isocyclogeraniolFR
 cyclopentyl mercaptanFL
2-decalinyl acetateFR
 decanal propylene glycol acetalFL/FR
3-decanoneFL/FR
(E)-4-decen-1-alFL/FR
2-decen-1-alFL/FR
 dihydrolinaloolFL/FR
 dill weed oilFL/FR
 dill weed oil cubaFL/FR
 dill weed oil reunionFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl formateFL/FR
 dimethyl salicylateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
2,4-dimethyl-3-cyclohexene-1-methanolFR
3,6-dimethyl-3-octanolFL/FR
 earthy acetalFL/FR
 ethyl 2-benzyl butyrateFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl octine carbonateFL
 farnesyl acetateFL/FR
 fenugreek absoluteFL/FR
 floral butanalFR
 gardenia absoluteFR
 geranium oilFL/FR
 geranyl acetoneFL/FR
 geranyl isobutyrateFL/FR
 grapefruit pentanolFR
 heptanolFL/FR
2-heptanolFL/FR
 heptyl formateFL/FR
 herbal heptaneFR
 herbal pyranFR
 hexahydrofarnesyl acetoneFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl hexanoateFL/FR
 ho leaf oilFR
 ho wood oilFR
 hop absoluteFL/FR
 hop oilFL/FR
 hydroxycitronellal diethyl acetalFL/FR
beta-ionolFL/FR
 ivy carbaldehyde / methyl anthranilate schiff's baseFR
 ivy dioxolaneFR
 jasmin cyclopentanolFR
(Z)-jasmoneFL/FR
isojasmoneFL/FR
 jonquil absoluteFR
 karo karounde absoluteFR
 lavandin oilFL/FR
 lavender absoluteFL/FR
 lavender flower oil lithuaniaFL/FR
 lavender oil franceFL/FR
 lavender oil greeceFL/FR
 lepidineFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
 linalyl octanoateFL/FR
 lovage herb oilFL
 lovage oleoresinFL
 lovage root absoluteFL
 lovage root oilFL/FR
 marine hexaneFR
 methyl 2-undecynoateFL
 methyl cyclocitroneFR
 methyl cyclogeranateFR
para-methyl hydratropaldehydeFL/FR
 methyl octine carbonateFL/FR
4-methyl-4-phenyl pentanoneFR
 mimosa absoluteFL/FR
 muguet undecadienalFR
 myrtle oilFL/FR
 neroli oilFL/FR
 nerolidolFL/FR
 neryl formateFL/FR
 ocean propanal / methyl anthranilate schiff's baseFR
(Z)-beta-ocimeneFL/FR
 octanal dimethyl acetalFL/FR
 octyl oxyacetaldehydeFR
 octyl phenyl acetateFL/FR
 orange leaf absoluteFL/FR
 papaya isobutyrateFL/FR
 peach pivalateFR
2-pentadecanoneFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde diisobutyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
isophytolFL/FR
 prenyl salicylateFL/FR
3-propylidene phthalideFL/FR
 reseda absoluteFR
 rose butanoateFL/FR
 styralyl formateFL/FR
 sweet pea absoluteFR
 terpinyl isobutyrateFL/FR
 tetrahydrolinaloolFL/FR
 theaspiraneFL/FR
 tricyclodecenyl acetateFR
 tricyclodecyl acetateFR
isovaleraldehyde propylene glycol acetalFL/FR
 verbenoneFL/FR
 whiskey lactoneFL/FR
potential uses :
 caramel
 chocolate cocoa
 floral
 grape concord grape
 herbal
 honey miel
 honeysuckle chevrefeuille
 mango
 mint
 mushroom
 orchid
 peach
 rose
 rose tea rose
 tobacco tabac tabaco
natural occurrence in :    note
 not found in nature  

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