TabernaDB

2T13HF3266
MFCD00008888
1-methyl-2-propan-2-ylbenzene
NSC73976
1-methyl-2-(propan-2-yl)benzene
NS00010825
NSC-73976
1-Methyl-2-isopropylbenzol
1-Methyl-2-isopropylbenzene
isopropyl toluene
HSDB 3427
cymene (ortho-)
1-Methyl-2-(1-methylethyl)-benzene
UNII-2T13HF3266
ortho-cymene
BS-52939
o-Cymol
2-Isopropyltoluene
DTXSID1052165
Benzene, 1-methyl-2-(1-methylethyl)-
O-CYMENE [MI]
EINECS 208-426-0
2-Methylisopropylbenzene
Q27161449
1-Methyl-2-(1-methylethyl)benzene
O-Cymene
T71005
CYMENE, ORTHO
o-Cymene, 98%
4-05-00-01057 (Beilstein Handbook Reference)
O-ISOPROPELTOLUENE
NSC 73976
2-Isopropyltoluene 100 microg/mL in Acetonitrile
AKOS015840505
1-(1-methylethyl)-2-methylbenzene
527-84-4
O-Mentha-1,3,5-triene
UN 2046
Benzene, methyl(1-methylethyl)-
1-Methyl-2-(1-methylethyl)benzene, 9CI
1-Isopropyl-2-methylbenzene
O-CYMENE
1-methyl,2-n-isopropylbenzene
o-Cymene [UN2046] [Flammable liquid]
25155-15-1
CS-0368263
BRN 1850838
o-Isopropyltoluene
CHEBI:89263

Canonical SMILES

CC1=CC=CC=C1C(C)C
InChI

InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3

Molecule Class: Terpenoids
TPSA: 0.0
#RotBonds: 1
MW: 134.22199999999998
HBD: 0
HBA: 0
logP: 3.118420000000002
Chemical Formula: C₁₀H₁₄

Species	Place of Collection	NCBI Taxonomy	Voucher Specimen
T. catharinensis	Brazil	403124	UEC117862

- PubChem CID: 10703
- CAS RN: 527-84-4
- ChEBI: 89263
- ZINC: ZINC000001699439
- EPA CompTox Dashboard: DTXSID1052165
- NMRShiftDB: 60021279

Chemical composition and antioxidant activity of the essential oil of Tabernaemontana catharinensis A. DC. leaves. Nat Prod Res, 2013 (PMID 22273350).

N.B.: It is recommended to zoom in on a specific area of an MS plot before hovering on a peak.

Property	Model Name	Predicted Value

Absorption	Caco-2 (logPaap)	-4.08
	Human Oral Bioavailability 20%	Bioavailable
	Human Intestinal Absorption	Absorbed
	Madin-Darby Canine Kidney	-3.78
	Human Oral Bioavailability 50%	Bioavailable
	P-Glycoprotein Inhibitor	Non-Inhibitor
	P-Glycoprotein Substrate	Non-Substrate
	Skin Permeability	-3.11

Distribution	Blood-Brain Barrier (Central Nervous System)	-2.09
	Blood-Brain Barrier	Penetrable
	Fraction Unbound (Human)	0.86
	Plasma Protein Binding	21.33
	Steady State Volume of Distribution	4.49

Metabolism	Breast Cancer Resistance Protein	Non-Inhibitor
	CYP 1A2 Inhibitor	Inhibitor
	CYP 1A2 substrate	Substrate
	CYP 2C19 Inhibitor	Inhibitor
	CYP 2C19 substrate	Substrate
	CYP 2C9 Inhibitor	Non-Inhibitor
	CYP 2C9 Substrate	Non-Substrate
	CYP 2D6 Inhibitor	Non-Inhibitor
	CYP 2D6 Substrate	Substrate
	CYP 3A4 Inhibitor	Non-Inhibitor
	CYP 3A4 Substrate	Non-Substrate
	OATP1B1	Non-Inhibitor
	OATP1B3	Non-Inhibitor

Excretion	Clearance	7.09
	Organic Cation Transporter 2	Non-Inhibitor
	Half-Life of Drug	Half-Life < 3hs

Toxicity	AMES Mutagenesis	Safe
	Avian	Safe
	Bee	Safe
	Bioconcentration Factor	2.68
	Biodegradation	Safe
	Carcinogenesis	Toxic
	Crustacean	Toxic
	Liver Injury I	Safe
	Eye Corrosion	Toxic
	Eye irritation	Toxic
	Maximum Tolerated Dose	-0.02
	Liver Injury II	Toxic
	hERG Blockers	Safe
	Daphnia Maga	4.34
	Micronucleos	Safe
	NR-AhR	Safe
	NR-AR	Safe
	NR-AR-LBD	Safe
	NR-Aromatase	Safe
	NR-ER	Safe
	NR-ER-LBD	Safe
	NR-GR	Safe
	NR-PPAR-gamma	Safe
	NR-TR	Safe
	T. Pyriformis	3.66
	Rat (Acute)	1.58
	Rat (Chronic Oral)	1.98
	Fathead Minnow	4.01
	Respiratory Disease	Safe
	Skin Sensitisation	Toxic
	SR-ATAD5	Safe
	SR-ARE	Safe
	SR-HSE	Safe
	SR-MMP	Safe
	SR-p53	Safe

General Properties	Boiling Point	180.44
	Hydration Free Energy	-0.61
	Log(D) at pH=7.4	3.02
	Log(P)	3.8
	Log S	-3.85
	Log(Vapor Pressure)	-0.18
	Melting Point	-75.94
	pKa Acid	13.76
	pKa Basic	10.79

O-Cymene