Basic information
- CAS
5166-53-0- Standard SMILES
CC(=O)C=CC(C)C- InChIKey
IYMKNYVCXUEFJE-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- 5-Methylhex-3-en-2-one
- IUPAC
- 5-methylhex-3-en-2-one
- English name
- 5-Methyl-3-hexen-2-one
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
5-Methylhex-3-en-2-oneRefChem:537264Isobutylidenaceton5-methyl-3-hexene-2-oneSCHEMBL3207405-?Methyl-?3-?hexen-?2-?oneAKOS028110111DB-100401M2366NS00022277F868672FEMA 3409
Show more names
filbert hexenone3-Hexen-2-one, 5-Me5-methyl-3-hexen-2-on3-HEXAN-2-ONE,5-METHYL5-Methyl-3-hexen-2-one2-Oxo-5-methylhex-3-ene5-Methyl-2-oxohex-3-ene
Database identifiers
- CAS
5166-53-0- PubChem CID
- 21244
- DTXSID
DTXSID1063726- EC Number
- 225-950-5
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
Density0.838-0.843
Solubility
insoluble in water
Miscible at room temperature (in ethanol)
Boiling Point77.5 °C (50 mm Hg)
Refractive Index1.437-1.441
Physical Descriptionclear colourless liquid; pungent metalic odour
Physicochemical properties
- Boiling point
- 157 °C · 157°C
- Density
- 0.85 g/mL · 0.85 g/mL at 25 °C (lit.)
- FLAVIS Number
- 7.106 · 07.106 | 5-Methylhex-3-en-2-one
- refractive index
- 20 · n20/D 1.44(lit.)
- FEMA
- 3409 · 3409 | 5-METHYL-3-HEXEN-2-ONE
- Flash point
- 118 °F · 118 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Odor
- 100 % · at 100.00 %. sweet berry cheese
- Odor Type
- fruity
- JECFA Number
- 1132 · 1132
- InChI
- 1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
- InChIKey
- IYMKNYVCXUEFJE-SNAWJCMRSA-N
- SMILES
- CC(C)\C=C\C(C)=O
- LogP
- 1.44 · 1.44
- CAS DataBase Reference
- 5166 · 5166-53-0(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 5 · 5-METHYL-3-HEXEN-2-ONE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 L0NZD2EIQ · 8L0NZD2EIQ
- EPA Substance Registry System
- 3 · 3-Hexen-2-one, 5-methyl- (5166-53-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302+H332-H311
- Precautionary statements
- 210 · P210-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312
- Hazard Codes
- Xn,T
- Risk Statements
- 10 · 10-20/21/22-24-20/22
- Safety Statements
- 16 · 16-27-36/37/39-45-36/37
- RIDADR
- 1992 · UN 1992 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 8750000 · MP8750000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 2914199090 · 2914199090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H319 (85.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (85.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (12.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 303 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (100%)；Acute Tox. 3 (100%)；Eye Irrit. 2 (85.5%)；Acute Tox. 3 (85.5%)；Acute Tox. 4 (12.9%)
Regulatory information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MP8750000
- ridadr
- UN 1992 3/PG 3
- hs_code
- 2914199090
- risk_code
- 10-20/21/22-24-20/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- Xn,T
- safety_code
- 16-27-36/37/39-45-36/37
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302+H332-H311
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P210-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReported found in roasted filberts, green tea, cooked and roasted shrimp.
Uses5-Methyl-3-hexen-2-one was used in combinatorial synthesis of mercaptoketones and mercaptoalcohols.
General Description5-methyl-3-hexen-2-one reacts with indole in the presence of pyrrolidine and p-TsOH in CH2Cl2 to yield the 3-substituted indole adduct.
Upstream & downstream products
Upstream raw materials
Suppliers45 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
南京大唐医药科技有限公司025-84341491 13951930983 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [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]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海亿万化工有限公司00-18662433356 18662433356 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
3 records
Compound notes
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