3-nonanol
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IUPAC name :nonan-3-ol
InChI :InChI=1/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChIKey :GYSCXPVAKHVAAY-UHFFFAOYAI
SMILES :CCCCCCC(CC)O
cas number :624-51-1
(EINECS) number :210-850-6
beilstein number :1719453
coe number :10290
fl. number :02.190
molar refractivity :45.23 ± 0.3 cm3
parachor :404.3 ± 4.0 cm3
index of refraction :1.430 ± 0.02
surface tension :28.5 ± 3.0 dyne/cm
density :0.824 ± 0.06 g/cm3
polarizability :17.93 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 144.2545000 (IUPAC)
formula :C9 H20 O
NMR Predictor :Predict
 
 
IUPAC name :(3R)-nonan-3-ol
InChI :InChI=1/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKey :GYSCXPVAKHVAAY-SECBINFHBF
SMILES :CCCCCC[C@@H](CC)O
cas number :624-51-1  (R)
molar refractivity :45.23 ± 0.3 cm3
parachor :404.3 ± 4.0 cm3
index of refraction :1.430 ± 0.02
surface tension :28.5 ± 3.0 dyne/cm
density :0.824 ± 0.06 g/cm3
polarizability :17.93 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 144.2545000 (IUPAC)
formula :C9 H20 O
NMR Predictor :Predict
 
 
IUPAC name :(3S)-nonan-3-ol
InChI :InChI=1/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3/t9-/m0/s1
InChIKey :GYSCXPVAKHVAAY-VIFPVBQEBC
SMILES :CCCCCC[C@H](CC)O
cas number :624-51-1  (S)
molar refractivity :45.23 ± 0.3 cm3
parachor :404.3 ± 4.0 cm3
index of refraction :1.430 ± 0.02
surface tension :28.5 ± 3.0 dyne/cm
density :0.824 ± 0.06 g/cm3
polarizability :17.93 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 144.2545000 (IUPAC)
formula :C9 H20 O
NMR Predictor :Predict
 
 
export tariff code :2905.19.9095
fda reg :unspecified
Suppliers :
Penta :3-nonanol
Sigma-Aldrich-Aldrich :3-Nonanol
purum, ≥95.0% (GC)
organoleptics :
odor type :herbal
odor strength :medium
odor description :
at 100.00 %.  		spice herbal
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81800 to 0.82400 @ 25.00 °C.
pounds per gallon - calc. : 6.807 to 6.857
refractive index :1.42500 to 1.43100 @ 20.00 °C.
boiling point : 193.00 to 195.00 °C. @ 760.00 mm Hg
vapor pressure :0.06500 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 175.00  °F.  TCC  ( 79.44 °C. )
logP (o/w) : 3.22
safety :
most important hazard(s) :Xi N - Irritant, Dangerous for the environment.
  R 36/38 - Irritating to skin and eyes.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
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 37/39 - Wear suitable gloves 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) :0.011 (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 3-nonanol usage levels up to :
  3.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 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 (EFFA, 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...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3082
 
WGK Germany :3
 
 
 
 nonan-3-ol
(EINECS) number :210-850-6
chemidplus :000624511
EPA Substance Registry Services :624-51-1
 (3R)-nonan-3-ol
 (3S)-nonan-3-ol
references :
 nonan-3-ol
fl. number :02.190
NIST Chemistry WebBook :628121222
pubchem :155537
 (3R)-nonan-3-ol
pubchem :43601353
 (3S)-nonan-3-ol
pubchem :43601354
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 ethyl hexyl carbinol
 hexyl ethyl carbinol
 nonan-3-ol
soluble in :
 alcohol
 water, 315 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 agrumen nitrile
 birch oil sweet america
isobutyl (E,E)-2,4-decadienamide
sec-butyl-3-methyl but-2-ene thioate
 calamenene
 carrot leaf oil
 carrot weed oil
 carvacryl ethyl ether
 carvacryl methyl ether
 cinnamaldehyde dimethyl acetal
 coriander seed absolute
 coriander seed concrete
 coriander seed oil
(-)-cubenol
 cuminyl alcohol
 currant bud absolute black
 dehydroxylinalool oxide
 dihydrojasmone
2,4-dimethyl anisole
 fleabane oil
 ginger oleoresin
2-heptanone
 herbal acetal
 hexyl 3-mercaptobutanoate
 marjoram oil sweet cyprus
 marjoram oil sweet egypt
 marjoram oil sweet morocco
para-menth-1-en-9-al
1-para-menthen-9-yl acetate
T-muurolol
3-octanon-1-ol
3-octen-2-one
 parsley seed oil
 patchouli absolute
 perillyl acetate
 privet dioxane
 saffron indenone
 safranal
 terpinyl isobutyrate
 thymyl methyl ether
(odor and/or flavor) used in :
 earth humus
 fern fougere
 fresh
 herbal
 spice
natural occurrence in :
data pagecornmint oil india @ 0.04%



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