Basic information
- Standard SMILES
CC1=C(C=O)C(C)(C)CCC1- InChIKey
MOQGCGNUWBPGTQ-UHFFFAOYSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
Beta-cyclocitral is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.
Names & identifiers
- Preferred name
- beta-Cyclocitral
- IUPAC
- 2,6,6-trimethylcyclohexene-1-carbaldehyde
- English name
- beta-Cyclocitral
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
beta-Cyclocitral432-25-72,6,6-trimethylcyclohex-1-ene-1-carbaldehyde1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDEDTXSID704714277Y0U2X29GDTXCID5027142CHEBI:53177RefChem:567277FEMA NO. 3639, BETA-207-081-3
Show more names
β-cyclocitralβ-cyclocitralGradeFEMA 36392,2-Dimethyl-6-methylenecyclohexane-1-carbaldehyde
b-cyclocitral2,6,6-Trimethylcyclohexene-1-carbaldehyde.beta.-Cyclocitral1-Formyl-2,6,6-trimethyl-1-cyclohexeness-Cyclocitralbeta-cyclocitrol2,6,6-trimethylcyclohex-1-enecarbaldehydeMFCD00079078
Database identifiers
- CAS
432-25-7、52844-21-0- PubChem CID
- 9895
- DTXSID
DTXSID7047142- ChEBI
CHEBI:53177- UNII
- 77Y0U2X29G
- EC Number
- 207-081-3
- Nikkaji
- J127.248I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2,6,6-Trimethyl-1&2-cyclohexen-1-carboxaldehyde) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point62.00 to 63.00 °C. @ 3.00 mm Hg
Physicochemical properties
- Melting point
- 62 · 62-63 C
- Boiling point
- 62 · 62-63 °C3 mm Hg(lit.)
- Density
- 0.943 g/mL · 0.943 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.497(lit.)
- FEMA
- 3639 · 3639 | 2,6,6-TRIMETHYL-1&2-CYCLOHEXEN-1-CARBOXALDEHYDE
- FLAVIS Number
- 5.121 · 05.121 | 2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), Dichloromethane, Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless to Dark Yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. tropical saffron herbal clean rose oxide sweet tobacco damascone fruity
- Odor Type
- tropical
- Water Solubility
- Soluble in chloroform, dichloromethane, ethyl acetate and methanol. Insoluble in water.
- Sensitive
- Air Sensitive
- JECFA Number
- 979 · 979
- Stability
- Light Sensitive
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
- InChIKey
- MOQGCGNUWBPGTQ-UHFFFAOYSA-N
- SMILES
- [H]C(=O)C1=C(C)CCCC1(C)C
- LogP
- 3.26 · 3.26
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 77 Y0U2X29G · 77Y0U2X29G
- EPA Substance Registry System
- 1 · 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl- (432-25-7)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 1760 · 1760
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29122990 · 29122990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 53.3% (64 of 120) of all reports.
Warning
H302 (40.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 120 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (40.8%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1760
- hs_code
- 29122990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: ACTIVE
Applications
OccurrenceReported found in tea, apricot, melon, tomato, tomato paste, ginger, rum, Japanese plum, plumcot, mango, apple brandy, calamus, buckwheat, Bourbon vanilla, cape gooseberry and maté.
Usesbeta-Cyclocitral is used as flavoring agent, nutrient, stabilizers, surfactants and emulsifiers.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西帕尼尔生物科技有限公司029-84385017-8007 17602929471
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
南京哈柏医药科技有限公司13376080562 13376090521 · [email protected]
医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海和宁美生物医药科技有限公司021-18019086215 18019086215 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [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]
杭州杰恒化工有限公司0571-87396432 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
南京皇泰医药科技有限公司025-58803135 18551845925 · [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]
杭州鼎燕化工有限公司0571-87157530-8003 18267553885 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Additional notes
DefinitionChEBI: A monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria.
Related reactions
22 records
Linked notes
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