Farnesol
Athanor · official
C15H26O · 222.37 g/mol
IUPAC name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Also called sesquiterpene
WarningCauses skin irritation · May cause an allergic skin reaction · Causes serious eye irritation · Very toxic to aquatic life with long lasting effectsNames and identifiers
- IUPAC name
- (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
- Synonyms
- sesquiterpene, Farnesyl alcohol, 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
+ 35 more
FCI 119a, 3,7,11-trimethyldodeca-2,6,10-trien-1-ol, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, Trimethyl dodecatrienol, FEMA No. 2478, Nikkosome, 3,7,11-Trimethyl-2,6,10-dodecatrienol, CHEBI:16619, X23PI60R17, EB41QIU6JL, CHEBI:28600, FARNESOL, (2E,6E)-, DTXCID80196591, FEMA NO. 2478, (2E,6E)-, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol, DTXSID3032389, NSC-60597, RefChem:5820, FCI-119A, Above foot Protect Neymar Jr Unissex, DEO PEDICO ABOVE NEYMAR JR MEN, 225-004-1, trans,trans-Farnesol, (E,E)-Farnesol, (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, trans-Farnesol, (2E,6E)-Farnesol, 2-trans,6-trans-Farnesol, All-trans-Farnesol, Inhibitor A2, 2,6-Di-trans-Farnesol, (E)-farnesol, HSDB 445, 2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6E)-, MFCD00002918
- Molecular formula
- C15H26O
- Empirical formula
- C15H26O
- Molecular weight
- 222.37 g/mol
- Exact mass
- 222.19837
- CAS number
- 4602-84-0
- PubChem CID
- 445070
- Canonical SMILES
- CC(=CCCC(=CCCC(=CCO)C)C)C
- Isomeric SMILES
- CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
- InChI
- InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
- InChIKey
- CRDAMVZIKSXKFV-YFVJMOTDSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Colorless liquid[2]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Farnesol is a colorless liquid with a delicate floral odor. (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. –shown Colorless liquid [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 484 – Slightly yellow liquid [2] Hazardous Substances Data Bank (HSDB)cites FCC; Food chemicals codex. Committee on Food Chemicals Codex, Food and Nutrition Board, Institute of Medicine. 5th.. Washington, DC: National Academy Press p. 562 (2003 - Odor
- Mild, oily[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Delicate flowery odor [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 484 –shown Mild, oily [2] Hazardous Substances Data Bank (HSDB)cites FCC; Food chemicals codex. Committee on Food Chemicals Codex, Food and Nutrition Board, Institute of Medicine. 5th.. Washington, DC: National Academy Press p. 562 (2003) - Boiling point
- 110 to 113 °C (230 to 235 °F) at 760 mmHg (NTP, 1992)[1]
2 values
Only one source reports it.
Value As written Source 110 to 113 °Cshown 230 to 235 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. 145 to 146 °C BP: 145-146 °C at 3 mm Hg [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 484 - Density
- 0.8871 @ 20°C[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source – 0.8846 at 68 °F (NTP, 1992) - Less dense than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina. –shown 0.8871 @ 20°C [3] PAC Chemical Database, U.S. Department of Energy 1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
- Solubility in water
- Insoluble in water[2]
4 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Soluble in three volumes of 70% alcohol [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 484 – SOL IN ALCOHOL: 1:3 IN 70% ALCOHOL [2] Hazardous Substances Data Bank (HSDB)cites Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 201 – Solubility in alcohol: 1 mL in 1 mL 95% ethanol [2] Hazardous Substances Data Bank (HSDB)cites FCC; Food chemicals codex. Committee on Food Chemicals Codex, Food and Nutrition Board, Institute of Medicine. 5th.. Washington, DC: National Academy Press p. 562 (2003) –shown Insoluble in water [2] Hazardous Substances Data Bank (HSDB)cites FCC; Food chemicals codex. Committee on Food Chemicals Codex, Food and Nutrition Board, Institute of Medicine. 5th.. Washington, DC: National Academy Press p. 562 (2003)
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 16
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.6
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 7
- TPSA (Ų)
- 20.2
- Formal charge
- 0
- XLogP3
- 4.8 PubChem
- Complexity
- 265 PubChem
- Stereocenters
- None
- Double-bond geometry
- C7=C9: E · C12=C14: E
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C81.02%
- H11.79%
- O7.19%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 4.4 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -3.53 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.81 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 222.37
- log P ≤ 5 (Crippen): 4.4
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 1,980 company reports to ECHA. Source [4].
- Harmful or irritant
- Environmental hazard
- H315Causes skin irritation (99.3% of reports)
- H317May cause an allergic skin reaction (83.4% of reports)
- H319Causes serious eye irritation (87.4% of reports)
- H410Very toxic to aquatic life with long lasting effects (11.1% of reports)
Precautionary statements: P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501
View all classifications (3)
- [4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1980) of reports.
- [4] European Chemicals Agency (ECHA) · 1,980 reports · WarningH315, H317, H319, H410
- [4] European Chemicals Agency (ECHA) · 72 reports · WarningH317
First aid
- Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Safety data sheets on the supplier’s page: Enamine, LGC Standards, abcr GmbH.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase (Bruker WM-250)
- 13C NMRSpectraBase
- GC-MSHuman Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-MS) · MassBank of North America (MoNA) (GC-MS) · MassBank of North America (MoNA) (GC-MS) · MassBank of North America (MoNA) (GC-MS)
- MS-MSHuman Metabolome Database (HMDB) (Linear Ion Trap · positive) · NIST Mass Spectrometry Data Center (IT/ion trap) · NIST Mass Spectrometry Data Center (IT/ion trap)
- LC-MSMassBank of North America (MoNA) (UPLC Q-Tof Premier, Waters · LC-ESI-QTOF · ESI) · MassBank of North America (MoNA) (UPLC Q-Tof Premier, Waters · LC-ESI-QTOF · ESI) · MassBank of North America (MoNA) (Thermo Q Exactive HF · ESI-QFT · positive) · MassBank of North America (MoNA) (Thermo Q Exactive HF · ESI-QFT · positive) · MassBank of North America (MoNA) (Thermo Q Exactive HF · ESI-QFT · positive)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (ESI-Orbitrap · positive) · MassBank of North America (MoNA) (ESI-Orbitrap · positive) · MassBank of North America (MoNA)
- UVHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (CAPILLARY CELL: NEAT)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II))
- Near IRSpectraBase (BRUKER IFS 88 · NIR Spectrometer= INSTRUMENT PARAMETERS=INST=BRUKER,RSN=9120,REO=2,CNM=HEI,ZFF=2)
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [3]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [7]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [8]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [9]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.