PHYTYL ACETATE (CED0008623)

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:34 UTC

Update Date

2026-04-02 22:25:26 UTC

Accession Number

CHEM007201

Identification

Common Name

PHYTYL ACETATE

Class

Small Molecule

Description

Phytyl acetate is an organic compound with the formula C22H42O2 and an average molecular weight of 338.58 g/mol. PHYTYL ACETATE belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. In industrial applications, the compound is used as a fragrance, as well as a flavouring and nutrient. It has been recorded in indoor air, specifically within air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phytyl acetic acid	Generator

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Mass

338.576 g/mol

Monoisotopic Mass

338.318 g/mol

CAS Registry Number

10236-16-5

IUPAC Name

(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

Traditional Name

(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate

SMILES

[H]\C(COC(C)=O)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

InChI Identifier

InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1

InChI Key

JIGCTXHIECXYRJ-ILWBRPEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.0e-05 g/L	ALOGPS
logP	8.22	ALOGPS
logP	7.48	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	105.39 m³·mol⁻¹	ChemAxon
Polarizability	44.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2196000000-797e36cf44d95ff8265d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-4790000000-b2d09113ce51a6c09339	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9620000000-a39438b46fcded492075	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-6039000000-4220920ccc6826b1e16d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9011000000-04a4c7abb741e7df4015	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9030000000-0f4f6e2bbccaf3a11e2d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3900.0	Log mg/kg	[2200:6900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
490		Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	1.24559
Click to view 3D structure	Squalene epoxidase	A7L861	Sus scrofa	Predicted (SEA)	2.10193
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	3.42537
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1338.77
Click to view 3D structure	Cytochrome P450 2B4	P00178	Oryctolagus cuniculus	Predicted (SEA)	13.2344
Click to view 3D structure	DNA-directed RNA polymerase subunit beta	P0A8V2	Escherichia coli (strain K12)	Predicted (SEA)	3.50322
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	Q9WVM4	Rattus norvegicus	Predicted (SEA)	3.50322
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	13.8572
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	9.49761
Click to view 3D structure	Lanosterol synthase	Q96WJ0	Pneumocystis carinii	Predicted (SEA)	6.15009
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	2480.67
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	3133.66
Click to view 3D structure	Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	P29703	Saccharomyces cerevisiae S288c	Predicted (SEA)	58.6205
Click to view 3D structure	Lanosterol synthase	Q04782	Yeast	Predicted (SEA)	2.88042
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	65.9383
Click to view 3D structure	Squalene synthase ERG9	P29704	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	Predicted (SEA)	5.0602
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	1122.66
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	3409.17
Click to view 3D structure	Lanosterol synthase	P48449	Humans	Predicted (SEA)	77.8492
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	6157.72
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	6247.71
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	1509.96
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	5620.4
Click to view 3D structure	Histidine protein kinase SaeS	Q2G2U1	Staphylococcus aureus (strain NCTC 8325)	Predicted (SEA)	10.4318
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5949.16