hawthorn carbinol
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IUPAC name :1-(4-methylphenyl)ethanol
InChI :InChI=1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
InChIKey :JESIHYIJKKUWIS-UHFFFAOYAS
SMILES :CC1=CC=C(C=C1)C(C)O
cas number :536-50-5
(EINECS) number :208-637-8
beilstein number :1857562
fema number :3139
coe number :10197
jecfa number :805
fl. number :02.080
molar refractivity :42.16 ± 0.3 cm3
parachor :336.9 ± 4.0 cm3
index of refraction :1.528 ± 0.02
surface tension :36.8 ± 3.0 dyne/cm
density :0.995 ± 0.06 g/cm3
polarizability :16.71 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 136.1909800
formula :C9 H12 O
BioActivity Analysis :96491
NMR Predictor :Predict
 
 
IUPAC name :(1R)-1-(4-methylphenyl)ethanol
InChI :InChI=1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3/t8-/m1/s1
InChIKey :JESIHYIJKKUWIS-MRVPVSSYBL
SMILES :CC1=CC=C(C=C1)[C@@H](C)O
cas number :42070-92-8
molar refractivity :42.16 ± 0.3 cm3
parachor :336.9 ± 4.0 cm3
index of refraction :1.528 ± 0.02
surface tension :36.8 ± 3.0 dyne/cm
density :0.995 ± 0.06 g/cm3
polarizability :16.71 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 136.1909800
formula :C9 H12 O
NMR Predictor :Predict
 
 
IUPAC name :(1S)-1-(4-methylphenyl)ethanol
InChI :InChI=1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3/t8-/m0/s1
InChIKey :JESIHYIJKKUWIS-UHFFFAOYAS
SMILES :CC1=CC=C(C=C1)[C@H](C)O
cas number :51154-54-2
molar refractivity :42.16 ± 0.3 cm3
parachor :336.9 ± 4.0 cm3
index of refraction :1.528 ± 0.02
surface tension :36.8 ± 3.0 dyne/cm
density :0.995 ± 0.06 g/cm3
polarizability :16.71 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 136.1909800
formula :C9 H12 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :para-alpha-dimethyl benzyl alcohol
Sigma-Aldrich-Aldrich :1-(p-Tolyl)ethanol
purum, ≥97.0% (GC)
organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  		sweet hawthorn floral nutty powdery
odor sample from :Harrmann & Reimer Corporation
substantivity :20  Hour(s)
properties :
appearence :colorless clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98000 to 0.99000 @ 25.00 °C.
pounds per gallon - calc. : 8.155 to 8.238
refractive index :1.52000 to 1.52400 @ 20.00 °C.
boiling point : 134.00 °C. @ 14.00 mm Hg
boiling point : 115.00 to 116.00 °C. @ 11.00 mm Hg
flash point : 224.00  °F.  TCC  ( 106.67 °C. )
logP (o/w) : 2.04
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Oral-Mouse    2.80  ml/kg
(Linét et al., 1962)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1.00 (μg/capita/day)
 
recommendation for hawthorn carbinol usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for hawthorn carbinol usage levels up to :
  10.0000 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
 
 
 
 1-(4-methylphenyl)ethanol
(EINECS) number :208-637-8
RTECS :DO4565000 for 536-50-5
chemidplus :000536505
EPA Substance Registry Services :536-50-5
dtp/nci :41714
 
 
 (1R)-1-(4-methylphenyl)ethanol
chemidplus :42070-92-8
EPA Substance Registry Services :42070-92-8
 
 
 (1S)-1-(4-methylphenyl)ethanol
chemidplus :51154-54-2
EPA Substance Registry Services :51154-54-2
references :
 1-(4-methylphenyl)ethanol
fl. number :02.080
jecfa number :805
NIST Chemistry WebBook :2164810583
pubchem :154123
 (1R)-1-(4-methylphenyl)ethanol
pubchem :43601429
 (1S)-1-(4-methylphenyl)ethanol
pubchem :43596265
other :
reference : Luebke, William tgsc, (1987)¹
VCF-Online: VCF Volatile Compounds in Food
synonyms :
alpha,4-dimethyl benzene methanol
(±)-para,.alpha.-dimethyl benzyl alcohol
para-alpha-dimethyl benzyl alcohol
 galinex
4-(alpha-hydroxyethyl) toluene
4-methyl phenyl methyl carbinol
1-(4-methyl phenyl) ethanol
1-(para-methyl phenyl) ethanol
4-methyl-alpha-phenethyl alcohol
 methyl-para-tolyl carbinol
1-(4-methylphenyl)ethanol
1-para-tolyl ethanol
para-tolyl methyl carbinol
1-(para-tolyl) ethan-1-ol
1-(4-tolyl) ethanol
1-(para-tolyl) ethanol
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 acetophenone
 acorn acetate
ortho-anisaldehyde
para-anisaldehyde
para-anisaldehyde / methyl anthranilate schiff's base
para-anisaldehyde dimethyl acetal
 anisonitrile
para-anisyl acetaldehyde
para-anisyl alcohol
 anisyl propanal / methyl anthranilate schiff's base
 cherry oxyacetate
 coumane
 coumarin
 dimethyl hydroquinone
 earthy indane
para-ethyl acetophenone
 hawthorn acetate
 heliotropyl acetate
4'-hydroxyacetophenone
 methyl acetophenone
(R)-2-phenyl propyl alcohol
 propiophenone
 propyl 4-hydroxybenzoate
isopropyl anthranilate
(odor and/or flavor) used in :
 amber
 balsam
 hawthorn
 hay new mown hay foin coupe
 heather
 oriental
natural occurrence in :
curcuma longa l. oil



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