1,3-butane diol
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IUPAC name :butane-1,3-diol
InChI :InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKey :PUPZLCDOIYMWBV-UHFFFAOYAC
SMILES :CC(CCO)O
cas number :107-88-0
(EINECS) number :203-529-7
beilstein number :1731276
fl. number :02.132
molar refractivity :23.60 ± 0.3 cm3
parachor :222.1 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :37.1 ± 3.0 dyne/cm
density :1.001 ± 0.06 g/cm3
polarizability :9.35 ± 0.5 10-24cm3
XlogP : -0.40
XlogP3-AA : -0.40
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
BioActivity Analysis :472928
NMR Predictor :Predict
 
 
IUPAC name :(3R)-butane-1,3-diol
InChI :InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
InChIKey :PUPZLCDOIYMWBV-SCSAIBSYBY
SMILES :C[C@H](CCO)O
cas number :107-88-0  (R)
molar refractivity :23.60 ± 0.3 cm3
parachor :222.1 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :37.1 ± 3.0 dyne/cm
density :1.001 ± 0.06 g/cm3
polarizability :9.35 ± 0.5 10-24cm3
XlogP : -0.40
XlogP3-AA : -0.40
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(3S)-butane-1,3-diol
InChI :InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKey :PUPZLCDOIYMWBV-BYPYZUCNBJ
SMILES :C[C@@H](CCO)O
cas number :107-88-0  (S)
molar refractivity :23.60 ± 0.3 cm3
parachor :222.1 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :37.1 ± 3.0 dyne/cm
density :1.001 ± 0.06 g/cm3
polarizability :9.35 ± 0.5 10-24cm3
XlogP : -0.40
XlogP3-AA : -0.40
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
BioActivity Analysis :472928
NMR Predictor :Predict
 
 
export tariff code :2905.39.1000
fda reg :172.712
173.220
175.105
175.320
177.1200
177.1210
177.1680
177.2420
178.2010
Suppliers :
Apple :1,3-Butanediol
Natural
Penta :1,3-butanediol
Pfaltz & Bauer :1,3-Butanediol
99%
Sigma-Aldrich-Fluka :(±)-1,3-Butanediol
puriss., ≥99.0% (GC)
TCI AMERICA :1,3-Butanediol
>99.0%(GC)
organoleptics :
odor description :
odorless
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.99200 to 0.99800 @ 25.00 °C.
pounds per gallon - calc. : 8.254 to 8.304
refractive index :1.43600 to 1.44200 @ 20.00 °C.
melting point :-106.00 °C. @ 0.00 mm Hg
boiling point : 203.00 to 206.00 °C. @ 760.00 mm Hg
vapor pressure :0.06000 mm/Hg @ 20.00 °C.
vapor density :3.2 ( Air = 1 )
flash point : 228.00  °F.  TCC  ( 108.89 °C. )
logP (o/w) : -0.29
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) :
  Gavage-Rat   [sex: F]  >5000.00  mg/kg
(CTFA, 1978)

Gavage-Rat   [sex: M]  18610.00  mg/kg
(Smyth et al., 1941)

Gavage-Rat   [sex: M]  22800.00  mg/kg
(Smyth et al., 1951a)

Oral-Rat    29590.00  mg/kg
(Bornmann, 1954)

Oral-Mouse    23440.00  mg/kg
(Bornmann, 1954)

Oral-Mouse    23310.00  mg/kg
(Kopf et al., 1950; Loeser,

Oral-Mouse    12980.00  mg/kg
(Wenzel & Koff, 1956)

Gavage-Guineapig   [sex: M,F]  11460.00  mg/kg
(Smyth et al., 1941)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >20000.00  mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 14, 1974.

Subcutaneous-Rat  20000.00  mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 14, 1974.

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0061 (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 1,3-butane diol usage levels up to :
 not for fragrance use.
recommendation for 1,3-butane diol usage levels up to :
 not for flavor use.
 
 
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
IUCLID :view
NIOSH International Chemical Safety Cards :search
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Toxicology Citations :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 butane-1,3-diol
(EINECS) number :203-529-7
RTECS :107-88-0
chemidplus :000107880
EPA Substance Registry Services :107-88-0
dtp/nci :6966
 (3R)-butane-1,3-diol
 (3S)-butane-1,3-diol
references :
 butane-1,3-diol
fl. number :02.132
NIST Chemistry WebBook :3908583298
pubchem :151002
 (3R)-butane-1,3-diol
NIST Chemistry WebBook :809136778
pubchem :10530944
 (3S)-butane-1,3-diol
NIST Chemistry WebBook :30128763
pubchem :10515379
Cosmetics :
Cosmetic uses : humectants
masking agents
skin conditioning
solvents
viscosity controlling agents
other :
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Household Products : Search
synonyms :
 butane-1,3-diol
1,3-butanediol
1,3-butylene glycol
beta-butylene glycol
1,3-dihydroxybutane
1-methyl-1,3-propane diol
soluble in :
 acetone
 alcohol
 water, 1000000 mg/L @ 25C
insoluble in :
 ether
(odor and/or flavor) used in :
 coupling agent
 humectants
 skin conditioning
 solvents
 viscosity controlling agents
natural occurrence in :
not found in nature



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