Basic information
- Standard SMILES
CC(=O)C(C)(C)C(C)=O- InChIKey
SWGDHTSWHSSMLE-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Names & identifiers
- Preferred name
- 3,3-Dimethyl-2,4-pentanedione
- IUPAC
- 3,3-dimethylpentane-2,4-dione
- English name
- 3,3-Dimethyl-2,4-pentanedione
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
3,3-Dimethylpentane-2,4-dione3142-58-33,3-Dimethyl-2,4-pentanedioneNSC-42609NEZ3E3TQ9CDTXSID20185348RefChem:1065619DTXCID30107839221-551-52,4-Pentanedione, 3,3-dimethyl-Dimethylacetylacetone3,3-Dimethylacetylacetone
Show more names
3,3-Dimethyl-2,4-pentanedione 97%
NSC426093,4-pentanedioneMFCD000482223,3-dimethyl-pentane-2,4-dione2, 3,3-dimethyl-3,3-dimethyl-2,4-pentandione3,3-Dimethyl-2,4-pentane dioneAKOS015916629
Database identifiers
- CAS
3142-58-3- PubChem CID
- 76595
- DTXSID
DTXSID20185348- UNII
- NEZ3E3TQ9C
- EC Number
- 221-551-5
- Nikkaji
- J217.295J
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 19 °C · 19°C
- Boiling point
- 25 · 25-26 °C/2 mmHg (lit.)
- Density
- 0.978 g/mL · 0.978 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4290(lit.)
- Flash point
- 165 °F · 165 °F
- storage temp.
- Refrigerator
- solubility
- Chloroform, Methanol (Slightly)
- form
- Oil
- color
- Colourless
- InChI
- 1S/C7H12O2/c1-5(8)7(3,4)6(2)9/h1-4H3
- InChIKey
- SWGDHTSWHSSMLE-UHFFFAOYSA-N
- SMILES
- CC(=O)C(C)(C)C(C)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- WGK Germany
- 3 · 3
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
Uses3,3-Dimethyl-2,4-pentanedione is used in asymmetric hydrosilation of ketones.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers28 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海源鼎化学科技有限公司21-57721279 18121011378 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
上海恬枫生物科技有限公司18221172427; 18221172427 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
苏州麦凯尔生物医药科技有限公司15952441622 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
Xuzhou B&C Chemical Technology Co., Ltd+86-400-0516-021 +86-15190678838 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
湖北拓邦化工有限公司027-59106185 13986192185 · [email protected]
徐州博康化学科技股份有限公司051686297676 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
上海渤腾医药科技有限公司13524892556 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
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