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
Sigma-Aldrich-SAFC :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

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 :
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 usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for isobutyl benzyl carbinol 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 7779-78-4
chemidplus :007779784
EPA Substance Registry Services :7779-78-4

references :
 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
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzyl isoamyl alcohol
 benzyl isobutyl carbinol
alpha-isobutyl phenethyl alcohol
alpha-isobutyl phenyl ethyl alcohol
2-methyl propyl benzyl carbinol
alpha-(2-methyl propyl) benzene ethanol
4-methyl-1-phenyl pentan-2-ol
4-methyl-1-phenyl-2-pentanol
4-methyl-1-phenylpentan-2-ol

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
6-acetoxydihydrotheaspirane
 amber dodecane
isoamyl 3-(2-furan) propionate
 amyl benzoate
alpha-amyl cinnamyl formate
 amyl salicylate
isoamyl salicylate
 angelica root oil
 anisyl propanal / methyl anthranilate schiff's base
 basil absolute sweet
 benzyl methyl ether
beta-bisabolol
 bois de rose oil
isobutyl angelate
alpha-butyl cinnamaldehyde
3-butyl phthalide
isobutyl quinoline
 butyl tiglate
3-butylidene phthalide
alpha-campholenic aldehyde
 carnation absolute
 carrot seed oil spain
 celery ketone
 celery leaf oil
 celery seed oil
 celery seed oil CO2 extract
 celery seed oleoresin
 celery undecene
 chamomile isobutyrate
 chamomile oil
 chrysanthemum ketone
 chrysanthemum oxide
 cinnamyl formate
 citral dimethyl acetal
 citronellyl acetate
 citronellyl propionate
 clary sage absolute
 coranol
 coriander seed absolute
 coriander seed oil
 cubeb oil
(-)-cubenol
 cumin carbinol
 cuminyl acetaldehyde
isocyclogeraniol
 cyclopentyl mercaptan
2-decalinyl acetate
 decanal propylene glycol acetal
3-decanone
(E)-4-decen-1-al
2-decen-1-al
 dihydrolinalool
 dill weed oil
 dill weed oil cuba
 dill weed oil reunion
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl butyrate
 dimethyl benzyl carbinyl formate
 dimethyl salicylate
 dimethyl succinate
6,8-dimethyl-2-nonanol
2,4-dimethyl-3-cyclohexene-1-methanol
3,6-dimethyl-3-octanol
 earthy acetal
 ethyl 2-benzyl butyrate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl methyl-para-tolyl glycidate
2-ethyl octine carbonate
 farnesyl acetate
 fenugreek absolute
 floral butanal
 gardenia absolute
 geranium oil
 geranyl acetone
 geranyl isobutyrate
 grapefruit pentanol
 heptanol
2-heptanol
 heptyl formate
 herbal heptane
 herbal pyran
 hexahydrofarnesyl acetone
(Z)-3-hexen-1-yl salicylate
alpha-hexyl cinnamaldehyde
 hexyl hexanoate
 ho leaf oil
 ho wood oil
 hop absolute
 hop oil
 hydroxycitronellal diethyl acetal
beta-ionol
 ivy carbaldehyde / methyl anthranilate schiff's base
 ivy dioxolane
 jasmin cyclopentanol
(Z)-jasmone
isojasmone
 jonquil absolute
 karo karounde absolute
 lavandin oil
 lavender absolute
 lavender flower oil lithuania
 lavender oil france
 lavender oil greece
 lepidine
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 linalyl octanoate
 lovage herb oil
 lovage oleoresin
 lovage root absolute
 lovage root oil
 marine hexane
 methyl 2-undecynoate
 methyl cyclocitrone
 methyl cyclogeranate
para-methyl hydratropaldehyde
 methyl octine carbonate
4-methyl-4-phenyl pentanone
 mimosa absolute
 muguet undecadienal
 myrtle oil
 neroli oil
 nerolidol
 neryl formate
 ocean propanal / methyl anthranilate schiff's base
(Z)-beta-ocimene
 octanal dimethyl acetal
 octyl oxyacetaldehyde
 octyl phenyl acetate
 orange leaf absolute
 papaya isobutyrate
 peach pivalate
2-pentadecanone
 phenyl acetaldehyde
 phenyl acetaldehyde diisobutyl acetal
2-phenyl propionaldehyde ethylene glycol acetal
isophytol
 prenyl salicylate
3-propylidene phthalide
 reseda absolute
 rose butanoate
 styralyl formate
 sweet pea absolute
 terpinyl isobutyrate
 tetrahydrolinalool
 theaspirane
 tricyclodecenyl acetate
 tricyclodecyl acetate
isovaleraldehyde propylene glycol acetal
 verbenone
 whiskey lactone

(odor and/or flavor) used in :
 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 :
not found in nature



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