Home/Chemicals/504-96-1

Chemical substance record

Neophytadiene

504-96-1C₂₀H₃₈278.524 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	504-96-1	ChEBI ↗
Molecular formula	C₂₀H₃₈	ChEBI ↗
Molar mass	278.524 g/mol	ChEBI ↗
Monoisotopic mass	278.29735 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:145817	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	278.5 g/mol	PubChem ↗
Exact mass	278.297351212 Da	PubChem ↗
Computed XLogP	9.6	PubChem ↗
Topological polar surface area (Å²)	0	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	0	PubChem ↗
Rotatable bonds	13	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

neophytadiene

IUPAC name

7,11,15-trimethyl-3-methylidenehexadec-1-ene

InChIKey

NIDGCIPAMWNKOA-UHFFFAOYSA-N

SMILES

C=CC(=C)CCCC(C)CCCC(C)CCCC(C)C

InChI

InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3

Names & synonyms

7,11,15-trimethyl-3-methylidenehexadec-1-ene

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

alkeneChEBI parent class · 32878 ↗diterpeneChEBI parent class · 35190 ↗

lipid hydrocarbon organic molecular entity

Roles recorded in ChEBI

antimicrobial agentanti-inflammatory agentplant metabolitealgal metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00359035 mol

Uses 278.524 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 20 atoms

86.25%

H

Hydrogen · 38 atoms

13.75%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Volatile organic compounds from Centaurium erythraea Rafn (Croatia) and the antimicrobial potential of its essential oil. ↗Molecules (Basel, Switzerland) · 2012 Feb 20 · PMID 22349896

Chemical content and antimicrobial properties of three different extracts of Mentha pulegium leaves from Mugla Region, Turkey. ↗Journal of environmental biology · 2016 Nov · PMID 29261270

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:145817

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 10446 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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