Basic information
- CAS
99-86-5- Standard SMILES
CC1=CC=C(C(C)C)CC1- InChIKey
YHQGMYUVUMAZJR-UHFFFAOYSA-N- Molecular formula
- C10H16
- Average molar mass
- 136.23 g/mol
- Monoisotopic mass
- 136.12520051
Overview
Alpha-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.
Names & identifiers
- Preferred name
- Alpha-Terpinene
- IUPAC
- 1-methyl-4-propan-2-ylcyclohexa-1,3-diene
- English name
- alpha-Terpinene
- Molecular formula
- C10H16
- Molecular weight
- 0
Names & synonyms
ALPHA-TERPINENE99-86-5p-Mentha-1,3-dieneTerpilene1-Isopropyl-4-methyl-1,3-cyclohexadiene1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-alpha-Terpinen1-methyl-4-propan-2-ylcyclohexa-1,3-dieneFEMA No. 3558alphaTerpineneDTXSID9041237CHEBI:10334
Show more names
I24X278AP1DTXCID7021237RefChem:5530202-795-11-isopropyl-4-methylcyclohexa-1,3-diene1-Methyl-4-(1-methylethyl)-1,3-cyclohexadienea-terpinene1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
Database identifiers
- CAS
99-86-5- PubChem CID
- 7462
- DTXSID
DTXSID9041237- ChEMBL
CHEMBL2251642- ChEBI
CHEBI:10334- UNII
- I24X278AP1
- EC Number
- 202-795-1
- Nikkaji
- J4.975A
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Terpenes
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
CosmeticsCosmetics ingredient -> Conditioning/Emollient; Flavor; Fragrance; Other (Specify); Solvent
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (p-Mentha-1,3-diene) -> IFRA transparency List
LogP
4.25
4.25
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.833-0.838
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in most fixed oils
Soluble (in ethanol)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226: Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P321, P330, P331, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P331, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-
Hazard Traits - Fragrance Allergen
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: p-mentha-1,3-diene (EC: 202-795-1)
alpha-Terpinene: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Higher exposure may cause unconsciousness; Harmful by ingestion, inhalation, and skin absorption; [MP Biomedicals MSDS] See gamma-Terpinene.
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Uses
Component of terpenoid blend used as a foliar insecticide for field crops; [ExPub: EFSA: DAR - Vol. 1] Used as a flavoring agent; [FDA] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Farming (Pesticides) [Category: Industry]
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesSemiconductor and photovoltaic agent
Industry UsesFragrance
Household Products
Cosmetics product ingredient: p-Mentha-1,3-diene (Alpha-Terpinene)
Information on 4 consumer products that contain Alpha-Terpinene in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-: ACTIVE
Suppliers100 total
梯希爱(上海)化成工业发展有限公司
Related reactions
3 records
Compound notes
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