2,3-butane diol
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IUPAC name :butane-2,3-diol
InChI :InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey :OWBTYPJTUOEWEK-UHFFFAOYAE
SMILES :CC(C(C)O)O
cas number :513-85-9
(EINECS) number :208-173-6
beilstein number :0969165
coe number :10181
fl. number :02.133
molar refractivity :23.56 ± 0.3 cm3
parachor :219.5 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :34.8 ± 3.0 dyne/cm
density :0.997 ± 0.06 g/cm3
polarizability :9.34 ± 0.5 10-24cm3
XlogP : -0.30
XlogP3 : -0.90
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
pherobase floral:view
NMR Predictor :Predict
 
 
IUPAC name :(2R,3R)-butane-2,3-diol
InChI :InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChIKey :OWBTYPJTUOEWEK-QWWZWVQMBZ
SMILES :C[C@H]([C@@H](C)O)O
cas number :24347-58-8
molar refractivity :23.56 ± 0.3 cm3
parachor :219.5 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :34.8 ± 3.0 dyne/cm
density :0.997 ± 0.06 g/cm3
polarizability :9.34 ± 0.5 10-24cm3
XlogP : -0.30
XlogP3 : -0.90
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(2R,3S)-butane-2,3-diol
InChI :InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+
InChIKey :OWBTYPJTUOEWEK-ZXZARUISBX
SMILES :C[C@H]([C@H](C)O)O
cas number :5341-95-7
molar refractivity :23.56 ± 0.3 cm3
parachor :219.5 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :34.8 ± 3.0 dyne/cm
density :0.997 ± 0.06 g/cm3
polarizability :9.34 ± 0.5 10-24cm3
XlogP : -0.30
XlogP3 : -0.90
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(2S,3S)-butane-2,3-diol
InChI :InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
InChIKey :OWBTYPJTUOEWEK-IMJSIDKUBN
SMILES :C[C@@H]([C@H](C)O)O
cas number :19132-06-0
molar refractivity :23.56 ± 0.3 cm3
parachor :219.5 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :34.8 ± 3.0 dyne/cm
density :0.997 ± 0.06 g/cm3
polarizability :9.34 ± 0.5 10-24cm3
XlogP : -0.30
XlogP3 : -0.90
molecular weight : 90.1210000 (IUPAC)
formula :C4 H10 O2
NMR Predictor :Predict
 
 
export tariff code :2905.39.1000
fda reg :unspecified
Suppliers :
Nanjing :(2R,3R)-(-)-2,3-Butanediol
orders in chinese only.
Nanjing :(2S,3S)-(+)-2,3-butanediol
orders in chinese only.
Nanjing :2,3-butylene glycol
orders in chinese only.
Nanjing :meso-2,3-butanediol
orders in chinese only.
Penta :2,3-butanediol
Pfaltz & Bauer :2,3-Butanediol
Sigma-Aldrich-Aldrich :2,3-Butanediol
98%
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TCI AMERICA :2,3-Butanediol
>97.0%(GC) (mixture of stereoisomers)
organoleptics :
odor description:
fruit onion
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00100 to 1.00700 @ 25.00 °C.
pounds per gallon - calc. : 8.329 to 8.379
refractive index :1.43200 to 1.43800 @ 20.00 °C.
melting point : 22.00 to 25.00 °C. @ 760.00 mm Hg
boiling point : 181.00 to 183.00 °C. @ 760.00 mm Hg
vapor pressure :0.24300 mm/Hg @ 25.00 °C.
vapor density :3.1 ( Air = 1 )
flash point : 185.00  °F.  TCC  ( 85.00 °C. )
logP (o/w) : -0.92
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 25 - Avoid contact with eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Mouse    9000.00  mg/kg
(Kopf et al., 1950)

Intraperitoneal-Mouse    6075.00  mg/kg
Toxicology and Applied Pharmacology. Vol. 49, Pg. 385, 1979.

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.00 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3724 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Category :solvents/deluents for flavor and/or fragrance agents
 
recommendation for 2,3-butane diol fragrance usage levels up to :
 not for fragrance use.
recommendation for 2,3-butane diol flavor 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) : --
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
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :1
 
 
 
 
butane-2,3-diol
(EINECS) number :208-173-6
RTECS :EK0532000 for cas# 513-85-9
chemidplus :000513859
EPA Substance Registry Services :513-85-9
 
 
 
(2R,3R)-butane-2,3-diol
chemidplus :024347588
EPA Substance Registry Services :24347-58-8
dtp/nci :15829
 
 
 
(2R,3S)-butane-2,3-diol
chemidplus :5341-95-7
EPA Substance Registry Services :5341-95-7
dtp/nci :2164
 
 
 
(2S,3S)-butane-2,3-diol
chemidplus :19132-06-0
EPA Substance Registry Services :19132-06-0
references :
 
butane-2,3-diol
fl. number :02.133
NIST Chemistry WebBook :452379683
pubchem :153852
Flavornet :513-85-9
 
(2R,3R)-butane-2,3-diol
NIST Chemistry WebBook :4052742326
pubchem :174296
 
(2R,3S)-butane-2,3-diol
NIST Chemistry WebBook :62945138
pubchem :10525757
 
(2S,3S)-butane-2,3-diol
pubchem :36884037
Cosmetics :
Cosmetic uses : humectants
masking agents
skin conditioning
solvents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 butane-2,3-diol
2,3-butanediol
2,3-dihydroxybutane
 dimethyl ethylene glycol
 dimethylene glycol
soluble in :
 alcohol
 water, 1000000 mg/L @ 20C
potential uses :
 humectants
 skin conditioning
 solvents
natural occurrence in :    note
 cheese cheddar cheese - up to 90 mg/kg  
 fish lean fish - 0.006 mg/kg  
 raspberry - up to 2.3 mg/kg  
 sherry - 1.9 mg/kg  
data pageulva rigida oil greece @ 1.70% S
 vinegar - up to 850 mg/kg  
 wine - up to 2900 mg/kg  

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