1,3-Butanediol,2,2-dimethyl

Modify Date: 2025-08-28 17:27:11

1,3-Butanediol,2,2-dimethyl Structure
1,3-Butanediol,2,2-dimethyl structure
 Common Name 1,3-Butanediol,2,2-dimethyl
CAS Number 76-35-7 Molecular Weight 118.17400
Density 0.96g/cm3 Boiling Point 200.5ºC at 760mmHg
Molecular Formula C6H14O2 Melting Point N/A
MSDS N/A Flash Point 87.6ºC

 Names

Name 2,2-dimethylbutane-1,3-diol
Synonym More Synonyms

 Chemical & Physical Properties

Density 0.96g/cm3
Boiling Point 200.5ºC at 760mmHg
Molecular Formula C6H14O2
Molecular Weight 118.17400
Flash Point 87.6ºC
Exact Mass 118.09900
PSA 40.46000
LogP 0.38570
InChIKey QXKKYNIWAYERHT-UHFFFAOYSA-N
SMILES CC(O)C(C)(C)CO

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EK1700000
CHEMICAL NAME :
1,3-Butanediol, 2,2-dimethyl-
CAS REGISTRY NUMBER :
76-35-7
BEILSTEIN REFERENCE NO. :
1732846
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C6-H14-O2
MOLECULAR WEIGHT :
118.20
WISWESSER LINE NOTATION :
QY1&X1&1&1Q

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
10 mL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 23,95,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>10 mL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 23,95,1962

 Synthetic Route

3-hydroxy-2,2-dimethylbutanal structure

3-hydroxy-2,2-d...

CAS#:89534-28-1

~%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Kelso et al. Journal of the American Chemical Society, 1952 , vol. 74, p. 287,292
ethyl 3-hydroxy-2,2-dimethyl-butanoate structure

ethyl 3-hydroxy...

CAS#:7505-94-4

~54%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Hellier, Desmond G.; Phillips, Andrew M. Organic Magnetic Resonance, 1982 , vol. 18, # 3 p. 178 - 184
2,2-dimethyl-3-oxo-butanal structure

2,2-dimethyl-3-...

CAS#:1750-73-8

~55%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Virtanen, Terttu; Nikander, Hannu Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982 , vol. 36, # 2 p. 113 - 116
2,4-dimethoxy-5,5,6-trimethyl-1,3,2-dioxaborinane structure

2,4-dimethoxy-5...

CAS#:109863-11-8

~%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Hoffmann, Reinhard W.; Ditrich, Klaus; Froech, Sybille Liebigs Annalen der Chemie, 1987 , p. 977 - 986
ch3cho structure

ch3cho

CAS#:75-07-0

Isobutyraldehyde structure

Isobutyraldehyde

CAS#:78-84-2

~%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Fossek; Swoboda Monatshefte fuer Chemie, 1890 , vol. 11, p. 389
(3,3-Dimethyloxiranyl)methanol structure

(3,3-Dimethylox...

CAS#:18511-56-3

trimethylaluminum structure

trimethylaluminum

CAS#:75-24-1

~%

3,3-dimethyl-1,2-butanediol structure

3,3-dimethyl-1,...

CAS#:59562-82-2

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Balasubramaniam, Rajiv P.; Moss, David K.; Wyatt, Justin K.; Spence, John D.; Gee, Arvin; Nantz, Michael H. Tetrahedron, 1997 , vol. 53, # 22 p. 7429 - 7444
(3,3-Dimethyloxiranyl)methanol structure

(3,3-Dimethylox...

CAS#:18511-56-3

trimethylaluminum structure

trimethylaluminum

CAS#:75-24-1

~%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Pivaldehyde structure

Pivaldehyde

CAS#:630-19-3

Literature: Balasubramaniam, Rajiv P.; Moss, David K.; Wyatt, Justin K.; Spence, John D.; Gee, Arvin; Nantz, Michael H. Tetrahedron, 1997 , vol. 53, # 22 p. 7429 - 7444
METHYLMAGNESIUM IODIDE structure

METHYLMAGNESIUM...

CAS#:917-64-6

3-Hydroxy-2,2-dimethylpropanal structure

3-Hydroxy-2,2-d...

CAS#:597-31-9

~%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Literature: Franke; Kohn Monatshefte fuer Chemie, 1906 , vol. 27, p. 1101
METHYLMAGNESIUM IODIDE structure

METHYLMAGNESIUM...

CAS#:917-64-6

3-Hydroxy-2,2-dimethylpropanal structure

3-Hydroxy-2,2-d...

CAS#:597-31-9

Diethyl ether structure

Diethyl ether

CAS#:60-29-7

~%

1,3-Butanediol,2,2-dimethyl Structure

1,3-Butanediol,...

CAS#:76-35-7

Detail
Literature: Franke; Kohn Monatshefte fuer Chemie, 1906 , vol. 27, p. 1101

 Synonyms

2,2-Dimethyl-1,3-butanediol
2,2-Dimethyl-1,3-butandiol
2,2-Dimethyl-butandiol-1,3
2,2-Dimethyl-butan-1,3-diol
2,2-dimethyl-butane-1,3-diol
1,3-BUTANEDIOL,2,2-DIMETHYL
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