Basic information
- CAS
88-84-6- Standard SMILES
CC(C)=C1CCC(C)C2=C(C1)C(C)CC2- InChIKey
GIBQERSGRNPMEH-UHFFFAOYSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
- Monoisotopic mass
- 204.18780077
Overview
Beta-Guaiene is a sesquiterpene.
Names & identifiers
- Preferred name
- 1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
- IUPAC
- 1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
- English name
- Guaiene
- Molecular formula
- C15H24
- Molecular weight
- 204.35
Names & synonyms
1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazuleneRefChem:1053298DTXCID10210577DTXSID40859150beta -guaineneb-Guaienebeta -cis-guaieneCis-beta -guaineneSCHEMBL671961CHEBI:88873MFCD00053474AKOS024323409
Show more names
β-Guaienebeta-guaieneGuaienebeta-guainenebeta-cis-Guaieneβ-Guaiene (>85%)cis-beta-GuaineneGuaiene(Technical)Guaia-1(5),7(11)-diene
Azulene,1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S,4S)-Q271608917-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1H-azulene1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene, 9CI1,4-dimethyl-7-(1-methylethylidene)-1,2,3,4,5,6,7,8-octahydroazulene [M+H]+
Database identifiers
- CAS
88-84-6- PubChem CID
- 6949
- ChEBI
CHEBI:88873- Nikkaji
- J2.380.967B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
LogP4.540
Physicochemical properties
- Boiling point
- 277.87 °C · 277.87°C (rough estimate)
- Density
- 0.8895 · 0.8895 (estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- FLAVIS Number
- 1.026 · 01.026 | 1(5),7(11)-Guaiadiene
- storage temp.
- Amber Vial, Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- color
- Colourless to Pale Yellow
- Odor
- 100 % · at 100.00 %. sweet woody dry guaiacwood spicy powdery
- Odor Type
- woody
- JECFA Number
- 1347 · 1347
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 6.333 · 6.333 (est)
- Substances Added to Food (formerly EAFUS)
- GUAIENE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 D018Q907T · 1D018Q907T
- EPA Substance Registry System
- 1 · Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S,4S)- (88-84-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 304 · H304-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- WGK Germany
- 3 · WGK 3
- TSCA
- TSCA listed
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H304-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
DescriptionGuaiene has very little odor and a delicate, woody flavor. It is usually prepared by dehydrating guaiol with KHS04. This bicyclic sesquiterpene may be found naturally in patchouli oil and other essential oils in small quantities.
OccurrenceGuaiene is a bicyclic sesquiterpene found naturally in patchouli oil and other essential oils in small quantities Reported found in lime peel oil, peppermint oil, calamus, lovage root, seed and leaf and mangosteen (Garcinia mangostana L )
Usesβ-Guaiene is an essential oil extracted from natural sources and exhibits antimicrobial and antiparasitic activities
Preparation methods
PreparationUsually prepared by dehydrating guaiol with KHSO4.
Suppliers17 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南闰霖化工有限公司+86-18738066252; +86-18738066252 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Aladdin Scientific[email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [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18916372613 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
武汉拉那白医药化工有限公司027-81819291; 15307151931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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