5-Methyl-2,3-hexanedione

Modify Date: 2025-08-25 17:33:27

5-Methyl-2,3-hexanedione Structure
5-Methyl-2,3-hexanedione structure
 Common Name 5-Methyl-2,3-hexanedione
CAS Number 13706-86-0 Molecular Weight 128.169
Density 0.9±0.1 g/cm3 Boiling Point 138.0±0.0 °C at 760 mmHg
Molecular Formula C7H12O2 Melting Point N/A
MSDS N/A Flash Point 41.7±4.4 °C

 Names

Name 5-Methyl-2,3-hexanedione
Synonym More Synonyms

 Chemical & Physical Properties

Density 0.9±0.1 g/cm3
Boiling Point 138.0±0.0 °C at 760 mmHg
Molecular Formula C7H12O2
Molecular Weight 128.169
Flash Point 41.7±4.4 °C
Exact Mass 128.083725
PSA 34.14000
LogP 0.08
Vapour Pressure 6.9±0.2 mmHg at 25°C
Index of Refraction 1.412
InChIKey PQCLJXVUAWLNSV-UHFFFAOYSA-N
SMILES CC(=O)C(=O)CC(C)C

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MO3200000
CHEMICAL NAME :
2,3-Hexanedione, 5-methyl-
CAS REGISTRY NUMBER :
13706-86-0
BEILSTEIN REFERENCE NO. :
1745751
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C7-H12-O2
MOLECULAR WEIGHT :
128.19
WISWESSER LINE NOTATION :
1Y1&1VV1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,637,1982 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,637,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 20,637,1982

 Safety Information

Hazard Codes Xn
Risk Phrases R10
Safety Phrases S16
RIDADR UN 1224
HS Code 2914190090

 Synthetic Route

5-methylhex-1-en-3-one structure

5-methylhex-1-e...

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~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Zhurnal Obshchei Khimii, , vol. 22, p. 442,446; engl. Ausg. S. 509, 510
N/A structure

N/A

CAS#:1669-43-8

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Zhurnal Obshchei Khimii, , vol. 29, p. 809,814; engl. Ausg. S. 795, 799
1-(3-propan-2-yloxiran-2-yl)ethanone structure

1-(3-propan-2-y...

CAS#:18150-99-7

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Zhurnal Obshchei Khimii, , vol. 29, p. 809,814; engl. Ausg. S. 795, 799
N/A structure

N/A

CAS#:192633-79-7

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Zhurnal Obshchei Khimii, , vol. 22, p. 442,446; engl. Ausg. S. 509, 510
3-hydroxyimino-5-methylhexan-2-one structure

3-hydroxyimino-...

CAS#:59303-00-3

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Chemische Berichte, , vol. 22, p. 2116 Anm.
Ethyl Isobutyl Ketone structure

Ethyl Isobutyl ...

CAS#:623-56-3

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Journal fuer Praktische Chemie (Leipzig), , vol. <2> 55, p. 194
1-(3-propan-2-yloxiran-2-yl)ethanone structure

1-(3-propan-2-y...

CAS#:18150-99-7

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

3,4-dihydroxy-5-methylhexan-2-one structure

3,4-dihydroxy-5...

CAS#:101080-33-5

Literature: Zhurnal Obshchei Khimii, , vol. 29, p. 809,814; engl. Ausg. S. 795, 799
methyl 2-chloro-3-isopropyloxirane-2-carboxylate structure

methyl 2-chloro...

CAS#:28942-47-4

~%

5-Methyl-2,3-hexanedione Structure

5-Methyl-2,3-he...

CAS#:13706-86-0

Literature: Synthesis, , p. 118 - 120

 Customs

HS Code 2914190090
Summary 2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

 Synonyms

5-Methyl-2,3-hexanedione
2,3-Hexanedione, 5-methyl-
EINECS 237-241-8
Acetylisovaleryl
5-Methylhexane-2,3-dione
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