Basic information
- CAS
3284-85-3- Standard SMILES
CC1C(O)CC2(C(C)C)CC12- InChIKey
DZVXRFMREAADPP-UHFFFAOYSA-N- Molecular formula
- C10H18O
- Average molar mass
- 154.25 g/mol
- Monoisotopic mass
- 154.13576519
Overview
1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol has been reported in Perilla frutescens, Zanthoxylum bungeanum, and other organisms with data available.
Names & identifiers
- Preferred name
- (1alpha,3alpha,4alpha,5alpha)-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol
- IUPAC
- 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
- English name
- THUJYL ALCOHOL
- Molecular formula
- C10H18O
- Molecular weight
- 154.25
Names & synonyms
(1alpha,3alpha,4alpha,5alpha)-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-olRefChem:1049372252-702-3Thujyl alcohol513-23-53-ThujanolNeoisothujyl alcohol4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-olNSC407280THUJANOLBicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-
Show more names
SABINENE 98+%THUJYL ALCOHOL(SG)1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol
iso-3-ThujanolBicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-Neothujol3-neoisothujanolBicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1R,3R,4S,5S)-.delta.3-thujanolEINECS 221-933-1EINECS 252-702-3
Database identifiers
- CAS
3284-85-3、35732-37-7、513-23-5- PubChem CID
- 10550
- DTXSID
DTXSID30865003- Nikkaji
- J133.513H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 58 · 58-62 °C
- Boiling point
- 209 °C · 209°C (estimate)
- Density
- 0.921 · 0.9210
- refractive index
- 1.4621 · 1.4621 (estimate)
- pka
- 15.31 · 15.31±0.60(Predicted)
- LogP
- 2.506 · 2.506 (est)
- FDA UNII
- 193 IW486Z8 · 193IW486Z8
- WGK Germany
- 3 · 3
- F
- 8 · 8-10-23
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
- F
- 8-10-23
- wgk
- 3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers5 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
BOC Sciences[email protected]
上海同田生物技术有限公司021-51320588 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…