Basic information
- CAS
23726-91-2- Standard SMILES
C/C=C/C(=O)C1=C(C)CCCC1(C)C- InChIKey
BGTBFNDXYDYBEY-FNORWQNLSA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Overview
4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is an enone.
Names & identifiers
- Preferred name
- beta-DAMASCONE
- IUPAC
- (E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
- English name
- DAMASCONE
- Molecular formula
- C13H20O
- Molecular weight
- 192.3
Names & synonyms
23726-91-2Damasione4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-oneDTXSID7051890(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-oneJ131X1Y3REDTXCID50210415DORINONERefChem:1079676DIHYDRO FLORIFFONE B620-561-0245-842-1
Show more names
β-Damascone(E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one(E)-β-DamasconeDORINONE BETA FAB2,6,6-trimethyl-1-trans-crotonoyl-1,3-cyclohexadieneBETA-1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
E-beta-damasconedamascone(E)-beta-DamasconeFEMA 3243(E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-oneUNII-J131X1Y3RE2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
Database identifiers
- CAS
23726-91-2、23726-92-3、35044-68-9- PubChem CID
- 5374527
- DTXSID
DTXSID7051890- ChEMBL
CHEMBL4565078- ChEBI
CHEBI:192137- UNII
- I75J0X33Q6
- EC Number
- 245-842-1
- Nikkaji
- J422.324A、J57.950E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
FragrancesFragrance Ingredient ((2E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point200.00 °C. @ 760.00 mm Hg
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 271 ℃ · 271℃
- Density
- 0.934 g/mL · 0.934 g/mL at 20 °C(lit.)
- vapor pressure
- 2.6 Pa · 2.6Pa at 25℃
- FEMA
- 3243 · 3243 | 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
- refractive index
- 20 · n20/D 1.498
- FLAVIS Number
- 7.224 · 07.224 | tr-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)but-2-en-1-one
- Flash point
- 108 ℃ · 108℃
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Oil
- color
- Colourless to Pale Yellow
- Odor
- 1 % · at 1.00 % in dipropylene glycol. fruity floral berry plum blackcurrant honey rose tobacco
- Odor Type
- fruity
- Water Solubility
- 192.3 mg/L · 192.3mg/L(25 ºC)
- JECFA Number
- 384 · 384
- BRN
- 2046078 · 2046078
- Stability
- Light Sensitive
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
- InChIKey
- BGTBFNDXYDYBEY-FNORWQNLSA-N
- SMILES
- C\C=C\C(=O)C1=C(C)CCCC1(C)C
- LogP
- 3.68 · 3.68
- FDA UNII
- 75 J0X33Q6 · I75J0X33Q6
- EPA Substance Registry System
- 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- (23726-91-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H411
- Precautionary statements
- 261 · P261-P264-P272-P273-P280-P302+P352
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- WGK Germany
- 2 · 2
- RTECS
- 340000 · EN0340000
- F
- 10 · 10-23
- TSCA
- TSCA listed
- HS Code
- 29142990 · 29142990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (23%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 610 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Hazard information
Regulatory Information
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
Regulation (EC) No 1831/2003 (amended)
2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16585
2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,(2E)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Damascones: Human health tier II assessment
Hazard Classes and Categories
Skin Irrit. 2 (23%)
Skin sensitisation - category 1
Safety data
- F
- 10-23
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EN0340000
- hs_code
- 29142990
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H317-H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
- Precautionary statements
- P261-P264-P272-P273-P280-P302+P352
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2023: 17 lb
Consumer UsesFragrance
Household ProductsInformation on 9 consumer products that contain (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-: ACTIVE
Applications
Uses(E)-β-Damascone is an odorant found in some food, tea and tobacco plants. It is found to inhibit lipopolysaccharide mediated nitric oxide production through nuclear factor E2-related protein 2 signaling in human colon adenocarcinoma and mouse macrophage.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
武汉远启医药化工有限公司18971192297 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京穹峰科技有限公司13552142508 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
福建盛世嘉泰药业有限公司13385921167
江西林缘香料有限公司13879661494 13879661494
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
吉良化学21-62165282 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
武汉普洛夫生物科技有限公司17612776928 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085
青岛德达志成化工有限公司18766299236 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118078 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [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]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
上海庆云启日化科技有限公司156-18090907 15618090907 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
南京择优新材料科技有限公司173-40521416 17340521416 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北阡陌生物科技有限公司0711-3812399 18062309155 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Additional notes
DefinitionChEBI: 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is an enone.
Related reactions
5 records
Compound notes
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