(-)-Myrtanol

HCID 104476

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Basic information

CAS: 53369-17-8
Standard SMILES: CC1(C)[C@H]2CC[C@H](CO)[C@@H]1C2
InChIKey: LDWAIHWGMRVEFR-VGMNWLOBSA-N
Molecular formula: C10H18O
Average molar mass: 154.25 g/mol
Monoisotopic mass: 154.13576519

Names & identifiers

Preferred name: (-)-Myrtanol
IUPAC: [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
English name: (-)-TRANS-MYRTANOL
Molecular formula: C10H18O
Molecular weight: 154.25

Names & synonyms

53369-17-8(-)-myrtanolDTXSID501318073(1S-(1alpha,2alpha,5alpha))-6,6-Dimethylbicyclo(3.1.1)heptane-2-methanolRefChem:1049122DTXCID901747864258-499-8(-)-trans-Myrtanol(1S,2S,5S)-(-)-MyrtanolMFCD000013483LTR68G5X4[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol

Show more names

(1S,2S)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTANE-2-METHANOL(1S,2S)-10-PINANOLMYRTENOL, -(-)-(RG)MYRTENAL, -(-)-(RG)(1S,2S,5S)-Pina-10-olMYRTANOL, -(-)-TRANS-

Myrtanol, (1S,2S,5S)-(-)-[(1S,2S,5S)-6,6-DIMETHYLBICYCLO[3.1.1]HEPTAN-2-YL]METHANOL((1S,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methanol((1S,2S,5S)-6,6-DIMETHYLBICYCLO(3.1.1)HEPTAN-2-YL)METHANOLEINECS 258-499-8(-)- trans-MyrtanolUNII-3LTR68G5X4orb1685408

Database identifiers

CAS: 53369-17-8
PubChem CID: 104476
DTXSID: DTXSID501318073
UNII: 3LTR68G5X4
EC Number: 258-499-8
Nikkaji: J295.937B

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 232 · 232-236 °C(lit.)
Density: 0.973 g/mL · 0.973 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.490
Flash point: 219 °F · 219 °F
storage temp.: 2 · 2-8°C
pka: 14.99 · 14.99±0.10(Predicted)
optical activity: 20 · [α]20/D -28°, c =4 in chloroform
LogP: 3.41 · 3.410
FDA UNII: 3 LTR68G5X4 · 3LTR68G5X4
UNSPSC Code: 12352000 · 12352000
Safety Statements: 23 · 23-24/25
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
F: 10 · 10-23

Safety & regulation

Hazard information

Regulatory InformationBicyclo3.1.1heptane-2-methanol, 6,6-dimethyl-, (1S,2S,5S)-: Does not have an individual approval but may be used under an appropriate group standard

Regulatory information

Regulatory InformationBicyclo3.1.1heptane-2-methanol, 6,6-dimethyl-, (1S,2S,5S)-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 10-23
wgk: 3
ridadr: NA 1993 / PGIII
safety_code: 23-24/25

Chemistry & industry

Applications · 1 item

Uses(-)-trans-Myrtanol is an antimicrobial and acaricide agent. (-)-trans-Myrtanol exhibits potent antimicrobial activities against harmful intestinal bacteria. (-)-trans-Myrtanol shows acaricidal activities for D. farinae, D. pteronyssinus, T. putrescentiae with LD50 values of 2.30 μg/cm2, 2.22 μg/cm2, 12.95 μg/cm2, respectively[1].