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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 8007-46-3, 3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-ylphenol

Molecular Formula

C₅₀H₈₂O₄

Molecular Weight

747.2 g/mol

InChI Key

VOHUWOUGEDDNDQ-UHFFFAOYSA-N

Thyme Oil is the essential oil of Thymus vulgaris. Thyme oil is used for its antibiotic and antifungal activities.

1 2D Structure

Thyme Oil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-ylphenol

2.1.2 InChI

InChI=1S/2C10H18O.C10H14O.C10H18O.C10H14/c1-7(2)10-5-4-9(3,11)8(10)6-10;1-8-4-6-9(7-5-8)10(2,3)11;1-7(2)9-5-4-8(3)6-10(9)11;1-5-10(4,11)8-6-7-9(2)3;1-8(2)10-6-4-9(3)5-7-10/h7-8,11H,4-6H2,1-3H3;4,9,11H,5-7H2,1-3H3;4-7,11H,1-3H3;5,7,11H,1,6,8H2,2-4H3;4-8H,1-3H3

2.1.3 InChI Key

VOHUWOUGEDDNDQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CCC(CC1)C(C)(C)O.CC1=CC=C(C=C1)C(C)C.CC1=CC(=C(C=C1)C(C)C)O.CC(C)C12CCC(C1C2)(C)O.CC(=CCCC(C)(C=C)O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Oleum Thymi

2. Oleum Thymi Vulgaris

3. Thymi Aetheroleum

4. Thymus Vulgaris Oil

2.2.2 Depositor-Supplied Synonyms

1. 8007-46-3

2. 3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-ylphenol

2.3 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₈₂O₄
Molecular Weight	747.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	746.62131109 g/mol
Monoisotopic Mass	746.62131109 g/mol
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	716
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5